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编号: 706884
• 分子式: C31H39ClN4O2
• 平均质量: 535.11996
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-(3-chlorophenyl)-4-[3-(2-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2-piperidinyl}ethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.333476
• LogD (pH = 7.4): 5.019166
• Log P: 5.4527874
• 摩尔折射率: 155.7626 cm^3
• 极化性: 59.719227 Å^3
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.36
• LOG S: -7.33
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 9