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

• ChemBase编号: 600257
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)c2ccc(N3CCC(N4CCC(CC4)Oc4cnccc4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C31H36N4O2/c36-31(35-17-11-24-4-1-2-5-26(24)23-35)25-7-9-27(10-8-25)33-18-12-28(13-19-33)34-20-14-29(15-21-34)37-30-6-3-16-32-22-30/h1-10,16,22,28-29H,11-15,17-21,23H2
• InChIKey: VZUPCVWTLLMOLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3432454
• LogD (pH = 7.4): 1.957624
• Log P: 3.6049886
• 摩尔折射率: 148.559 cm^3
• 极化性: 56.552765 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.95
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5