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

• ChemBase编号: 836482
• 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(N4C(c5ncccc5)CCCC4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C31H36N4O/c36-31(34-20-15-24-7-1-2-8-26(24)23-34)25-11-13-27(14-12-25)33-21-16-28(17-22-33)35-19-6-4-10-30(35)29-9-3-5-18-32-29/h1-3,5,7-9,11-14,18,28,30H,4,6,10,15-17,19-23H2
• InChIKey: IXTPOZCRTUUVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[2-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}benzoyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(4-{4-[2-(pyridin-2-yl)piperidin-1-yl]piperidin-1-yl}benzoyl)-3,4-dihydro-1H-isoquinoline
• 别名: 1'-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-2-(2-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): 1.9631538
• LogD (pH = 7.4): 3.7177365
• Log P: 4.821045
• 摩尔折射率: 146.5525 cm^3
• 极化性: 55.89071 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: 4.78
• LOG S: -6.5
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4