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

• ChemBase编号: 589376
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H31N5O2/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/h2-4,7,11,17,19H,1,5-6,8-10,12-16H2,(H,23,28)(H,24,27)
• InChIKey: ADBSCJRXAKLKLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0864823
• LogD (pH = 7.4): -1.752108
• Log P: 0.2992744
• 摩尔折射率: 109.3268 cm^3
• 极化性: 42.27511 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: 0.52
• LOG S: -3.57
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6