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

• ChemBase编号: 584591
• 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)NCc3cnccc3)CCC2)CC1)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H31N5O2/c1-2-9-23-21(28)25-12-7-19(8-13-25)26-11-4-6-18(16-26)20(27)24-15-17-5-3-10-22-14-17/h2-3,5,10,14,18-19H,1,4,6-9,11-13,15-16H2,(H,23,28)(H,24,27)
• InChIKey: ULQSPPNKUOPEEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.003448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2257314
• LogD (pH = 7.4): -1.8561823
• Log P: 0.21780254
• 摩尔折射率: 109.849 cm^3
• 极化性: 42.274265 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: -3.31
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6