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

• ChemBase编号: 772894
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(c(=O)[nH]c(cc1)CN1C(CC)CCCC1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCC1CCCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H37N3O2/c1-2-21-5-3-4-8-28(21)15-20-6-7-22(25(30)27-20)24(29)26-14-23-18-10-16-9-17(12-18)13-19(23)11-16/h6-7,16-19,21,23H,2-5,8-15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: ABLSGFLPCIFIAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.190926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08857324
• LogD (pH = 7.4): 1.8276838
• Log P: 2.841919
• 摩尔折射率: 121.3479 cm^3
• 极化性: 46.59043 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.08
• LOG S: -4.75
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5