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

• ChemBase编号: 717920
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCOC)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c1-28-13-8-20(26)24-11-6-19(7-12-24)25-10-3-5-18(16-25)21(27)23-15-17-4-2-9-22-14-17/h2,4,9,14,18-19H,3,5-8,10-13,15-16H2,1H3,(H,23,27)
• InChIKey: VCSQHJZAAMEOBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7909336
• LogD (pH = 7.4): -2.4413643
• Log P: -0.34068662
• 摩尔折射率: 108.2657 cm^3
• 极化性: 42.0791 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.96
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7