N-cycloheptyl-4-oxo-1-(propan-2-yl)-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 396794
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)Cc2ccncc2)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C27H37N5O3/c1-20(2)32-18-23(26(34)29-22-7-5-3-4-6-8-22)25(33)24(19-32)27(35)31-15-13-30(14-16-31)17-21-9-11-28-12-10-21/h9-12,18-20,22H,3-8,13-17H2,1-2H3,(H,29,34)
• InChIKey: YJOIMEDHNJFFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-oxo-1-(propan-2-yl)-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-isopropyl-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-cycloheptyl-1-isopropyl-4-oxo-5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.281868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7477218
• LogD (pH = 7.4): 2.2474692
• Log P: 2.259571
• 摩尔折射率: 136.6826 cm^3
• 极化性: 52.42786 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.49
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5