N-(adamantan-2-ylmethyl)-6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 571985
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(CCC1)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H35N3O2/c1-15-3-2-6-27(13-15)14-20-4-5-21(24(29)26-20)23(28)25-12-22-18-8-16-7-17(10-18)11-19(22)9-16/h4-5,15-19,22H,2-3,6-14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: AIPVBDKYJOFJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.180842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26584738
• LogD (pH = 7.4): 1.5053219
• Log P: 2.3291612
• 摩尔折射率: 116.8767 cm^3
• 极化性: 44.748344 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.16
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5