N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 510499
• 分子式: C30H42N4O3
• 平均质量: 506.67948
• 单一同位素质量: 506.32569122
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2ccccc2)CCC1)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCC(CC1)c1ccccc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C30H42N4O3/c35-28(31-23-30(14-5-2-6-15-30)34-18-20-37-21-19-34)27-12-11-26(32-29(27)36)22-33-16-7-10-25(13-17-33)24-8-3-1-4-9-24/h1,3-4,8-9,11-12,25H,2,5-7,10,13-23H2,(H,31,35)(H,32,36)
• InChIKey: QBZXSMVHZAYYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-{[1-(4-morpholinyl)cyclohexyl]methyl}-2-oxo-6-[(4-phenyl-1-azepanyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.194229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7401136
• LogD (pH = 7.4): 1.6064638
• Log P: 2.9401188
• 摩尔折射率: 149.3121 cm^3
• 极化性: 57.215954 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.06
• LOG S: -4.7
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7