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

• ChemBase编号: 727673
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(CC(C(=O)NCc2cscc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1cscc1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-14-19-7-12-28-17-19)20-4-2-9-26(16-20)21-5-10-25(11-6-21)15-18-3-1-8-23-13-18/h1,3,7-8,12-13,17,20-21H,2,4-6,9-11,14-16H2,(H,24,27)
• InChIKey: FWPBBWBKWMSJKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7071214
• LogD (pH = 7.4): -0.8297614
• Log P: 1.8744429
• 摩尔折射率: 114.5601 cm^3
• 极化性: 44.410732 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