3-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 322867
• Molecular Formular: C34H41ClN4O3
• Molecular Mass: 589.16734
• Monoisotopic Mass: 588.28671887
• SMILES: c1(C(=O)N2C(CCOc3cc(CN4CCN(c5cc(Cl)ccc5)CC4)ccc3)CCCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C34H41ClN4O3/c35-27-9-6-11-29(23-27)38-18-16-37(17-19-38)24-25-7-5-12-30(21-25)42-20-14-28-10-3-4-15-39(28)34(41)31-22-26-8-1-2-13-32(26)36-33(31)40/h5-7,9,11-12,21-23,28H,1-4,8,10,13-20,24H2,(H,36,40)
• InChIKey: CFKDJIRPJXRLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-({2-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-1-piperidinyl}carbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9718323
• LogD (pH = 7.4): 4.6574197
• Log P: 5.0911374
• Molar Refractivity: 170.285 cm^3
• Polarizability: 64.65958 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.6
• LOG S: -7.93
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 8