N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 650629
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCCN1CCC(CC1)c1ccccc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H38N4O3/c34-27-25(19-33(24-11-12-24)20-26(27)29(36)31-23-9-5-2-6-10-23)28(35)30-15-18-32-16-13-22(14-17-32)21-7-3-1-4-8-21/h1,3-4,7-8,19-20,22-24H,2,5-6,9-18H2,(H,30,35)(H,31,36)
• InChIKey: FPDPULSMAJPAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[2-(4-phenylpiperidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-cyclopropyl-4-oxo-N'-[2-(4-phenyl-1-piperidinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.896063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0974318
• LogD (pH = 7.4): 2.784021
• Log P: 3.2194214
• 摩尔折射率: 141.5276 cm^3
• 极化性: 54.36237 Å^3
• 极化表面积: 81.75 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: 2.74
• LOG S: -7.26
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8