N-(adamantan-2-ylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 792004
• 分子式: C27H41N3O2
• 平均质量: 439.63334
• 单一同位素质量: 439.31987757
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCc1c(C(=O)NCC2C3CC4CC2CC(C3)C4)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C27H41N3O2/c1-3-24-26(25(31)11-18(2)30(24)10-9-29-7-5-4-6-8-29)27(32)28-17-23-21-13-19-12-20(15-21)16-22(23)14-19/h11,19-23H,3-10,12-17H2,1-2H3,(H,28,32)
• InChIKey: DDWUWZQCGFGRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1367844
• LogD (pH = 7.4): 2.9108176
• Log P: 3.7913625
• 摩尔折射率: 132.3626 cm^3
• 极化性: 50.2756 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.31
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6