N-propyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide

• ChemBase编号: 856018
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)NCCC
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H33N5O2/c1-2-10-23-21(28)25-13-8-19(9-14-25)26-12-5-6-17(16-26)20(27)24-15-18-7-3-4-11-22-18/h3-4,7,11,17,19H,2,5-6,8-10,12-16H2,1H3,(H,23,28)(H,24,27)
• InChIKey: DTTDFQUVQSKUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N-propyl-4-{3-[(pyridin-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidine-1-carboxamide
• 别名: N~1~'-propyl-N~3~-(2-pyridinylmethyl)-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.1701565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9384017
• LogD (pH = 7.4): -1.6040275
• Log P: 0.44735494
• 摩尔折射率: 109.4367 cm^3
• 极化性: 42.517963 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 0.8
• LOG S: -3.75
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4