3-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 434034
• Molecular Formular: C24H29ClN4
• Molecular Mass: 408.96686
• Monoisotopic Mass: 408.20807463
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H29ClN4/c25-20-5-3-6-21(15-20)28-11-13-29(14-12-28)22-7-4-10-27(18-22)17-19-16-26-24-9-2-1-8-23(19)24/h1-3,5-6,8-9,15-16,22,26H,4,7,10-14,17-18H2
• InChIKey: ZTWWAFBHFKSVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 3-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: 3-({3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.238869
• LogD (pH = 7.4): 2.6675715
• Log P: 4.839898
• Molar Refractivity: 122.2709 cm^3
• Polarizability: 48.185505 Å^3
• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.64
• LOG S: -4.7
• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 4