1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 706884
• Molecular Formular: C31H39ClN4O2
• Molecular Mass: 535.11996
• Monoisotopic Mass: 534.27615419
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)Cc1cn(cc1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C31H39ClN4O2/c1-33-14-11-26(23-33)21-31(37)36-13-3-2-8-28(36)12-19-38-30-10-4-6-25(20-30)24-34-15-17-35(18-16-34)29-9-5-7-27(32)22-29/h4-7,9-11,14,20,22-23,28H,2-3,8,12-13,15-19,21,24H2,1H3
• InChIKey: QWTLHHXHGBJHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• Synonyms: 1-(3-chlorophenyl)-4-[3-(2-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2-piperidinyl}ethoxy)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.333476
• LogD (pH = 7.4): 5.019166
• Log P: 5.4527874
• Molar Refractivity: 155.7626 cm^3
• Polarizability: 59.719227 Å^3
• Polar Surface Area: 40.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.36
• LOG S: -7.33
• Polar Surface Area: 40.95 Å^2
• Rotatable Bonds: 9