1-(2-methylpropyl)-4-oxo-N-[2-(4-phenylpiperidin-1-yl)ethyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 719429
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCN1CCC(CC1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCN2CCC(CC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C29H40N4O3/c1-22(2)19-32-20-25(27(34)26(21-32)29(36)33-14-7-4-8-15-33)28(35)30-13-18-31-16-11-24(12-17-31)23-9-5-3-6-10-23/h3,5-6,9-10,20-22,24H,4,7-8,11-19H2,1-2H3,(H,30,35)
• InChIKey: OMLRQNXAJLTFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-oxo-N-[2-(4-phenylpiperidin-1-yl)ethyl]-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-4-oxo-N-[2-(4-phenylpiperidin-1-yl)ethyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-4-oxo-N-[2-(4-phenyl-1-piperidinyl)ethyl]-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.487462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.150942
• LogD (pH = 7.4): 2.837531
• Log P: 3.2729318
• 摩尔折射率: 144.0851 cm^3
• 极化性: 55.09089 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 2.7
• LOG S: -6.05
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7