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

• ChemBase编号: 496719
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(CC(C(=O)NCc2sccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1cccs1
• InChI: InChI=1S/C22H30N4OS/c27-22(24-15-21-4-2-14-28-21)19-3-1-11-26(17-19)20-7-12-25(13-8-20)16-18-5-9-23-10-6-18/h2,4-6,9-10,14,19-20H,1,3,7-8,11-13,15-17H2,(H,24,27)
• InChIKey: LAVXRUFMDNWASU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.568478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6615715
• LogD (pH = 7.4): -0.6947566
• Log P: 2.0068824
• 摩尔折射率: 114.3442 cm^3
• 极化性: 44.413155 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