N-(adamantan-2-ylmethyl)-6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 638713
• 分子式: C28H42N4O3
• 平均质量: 482.65808
• 单一同位素质量: 482.32569122
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)N(CC)CC)CCC1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)CC
• InChI: InChI=1S/C28H42N4O3/c1-3-32(4-2)28(35)20-6-5-9-31(16-20)17-23-7-8-24(27(34)30-23)26(33)29-15-25-21-11-18-10-19(13-21)14-22(25)12-18/h7-8,18-22,25H,3-6,9-17H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: RLVVVHYQQNYRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-{[3-(diethylcarbamoyl)piperidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-6-({3-[(diethylamino)carbonyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.17269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5363548
• LogD (pH = 7.4): 1.2064776
• Log P: 1.8026991
• 摩尔折射率: 139.6038 cm^3
• 极化性: 53.32715 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: 3.15
• LOG S: -4.61
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6