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

• ChemBase编号: 320696
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccs1)NCc1cccnc1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-15-18-4-1-9-23-14-18)19-5-2-10-26(16-19)20-7-11-25(12-8-20)17-21-6-3-13-28-21/h1,3-4,6,9,13-14,19-20H,2,5,7-8,10-12,15-17H2,(H,24,27)
• InChIKey: CFMFYRCMCYRILC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1242514
• LogD (pH = 7.4): -0.8034314
• Log P: 2.0068824
• 摩尔折射率: 114.3442 cm^3
• 极化性: 44.413387 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.59
• LOG S: -2.16
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6