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

• ChemBase编号: 392758
• 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)NCc3cnccc3)CCC2)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H33N5O2/c1-16(2)24-21(28)25-11-7-19(8-12-25)26-10-4-6-18(15-26)20(27)23-14-17-5-3-9-22-13-17/h3,5,9,13,16,18-19H,4,6-8,10-12,14-15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: FGULHUQOBINIGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.044453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1835983
• LogD (pH = 7.4): -1.8140492
• Log P: 0.25993568
• 摩尔折射率: 109.8537 cm^3
• 极化性: 42.517128 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 0.84
• LOG S: -1.44
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5