N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 476699
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCc1ccncc1)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(n1cc(C(=O)NCCCc2ccncc2)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)29-16-21(24(31)27-13-7-8-19-11-14-26-15-12-19)23(30)22(17-29)25(32)28-20-9-5-3-4-6-10-20/h11-12,14-18,20H,3-10,13H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: RPGFDSOGKVUXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-isopropyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-isopropyl-4-oxo-N'-[3-(4-pyridinyl)propyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.936112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8053045
• LogD (pH = 7.4): 2.920262
• Log P: 2.9220054
• 摩尔折射率: 125.0918 cm^3
• 极化性: 47.947945 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -7.0
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7