2-(4-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}benzoyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 543707
• 分子式: C31H36N4O
• 平均质量: 480.64374
• 单一同位素质量: 480.28891179
• SMILES: N1(C(=O)c2ccc(N3CCC(N4CCC(CC4)c4ccncc4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C31H36N4O/c36-31(35-20-13-24-3-1-2-4-28(24)23-35)27-5-7-29(8-6-27)34-21-14-30(15-22-34)33-18-11-26(12-19-33)25-9-16-32-17-10-25/h1-10,16-17,26,30H,11-15,18-23H2
• InChIKey: VAXDZBPMQWPHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}benzoyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(4-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}benzoyl)-3,4-dihydro-1H-isoquinoline
• 别名: 1'-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-4-(4-pyridinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.718167
• LogD (pH = 7.4): 2.1442
• Log P: 4.2239666
• 摩尔折射率: 147.3604 cm^3
• 极化性: 55.81282 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.56
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4