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

• ChemBase编号: 314704
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCOC)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c1-28-14-9-20(26)24-12-7-19(8-13-24)25-11-4-5-17(16-25)21(27)23-15-18-6-2-3-10-22-18/h2-3,6,10,17,19H,4-5,7-9,11-16H2,1H3,(H,23,27)
• InChIKey: WPSHMAXMIKHQRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6519344
• LogD (pH = 7.4): -2.3372176
• Log P: -0.25921473
• 摩尔折射率: 107.7435 cm^3
• 极化性: 42.079933 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