1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 852681
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C26H33N5O/c32-26(28-18-20-4-3-11-27-17-20)21-7-14-31(15-8-21)24-9-12-30(13-10-24)19-23-16-22-5-1-2-6-25(22)29-23/h1-6,11,16-17,21,24,29H,7-10,12-15,18-19H2,(H,28,32)
• InChIKey: VSFCXJANEXZKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1H-indol-2-ylmethyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.242815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8477497
• LogD (pH = 7.4): -0.63485914
• Log P: 1.9568566
• 摩尔折射率: 128.5723 cm^3
• 极化性: 51.00968 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -3.69
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6