1-(1-propanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 409789
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c1-2-19(25)23-12-8-18(9-13-23)24-11-5-6-16(15-24)20(26)22-14-17-7-3-4-10-21-17/h3-4,7,10,16,18H,2,5-6,8-9,11-15H2,1H3,(H,22,26)
• InChIKey: GFKOPTWIIMXOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0142896
• LogD (pH = 7.4): -1.699573
• Log P: 0.37842992
• 摩尔折射率: 101.2176 cm^3
• 极化性: 39.537567 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.87
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5