1-(1-pentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 398285
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCCCC
• Canonical SMILES: CCCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H36N4O/c1-2-3-4-12-25-14-9-21(10-15-25)26-13-6-8-20(18-26)22(27)24-17-19-7-5-11-23-16-19/h5,7,11,16,20-21H,2-4,6,8-10,12-15,17-18H2,1H3,(H,24,27)
• InChIKey: VVVRSLZMJSBXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-pentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-pentylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-pentyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4812765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.639086
• LogD (pH = 7.4): -1.1712934
• Log P: 2.1379955
• 摩尔折射率: 111.3163 cm^3
• 极化性: 43.54743 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8