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

• ChemBase编号: 691182
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(CC1)c1ccccc1)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)c1ccccc1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C29H37N3O2/c33-28(30-17-27-23-13-19-12-20(15-23)16-24(27)14-19)26-7-6-25(31-29(26)34)18-32-10-8-22(9-11-32)21-4-2-1-3-5-21/h1-7,19-20,22-24,27H,8-18H2,(H,30,33)(H,31,34)
• InChIKey: DONQIGSKFGMDGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.965377
• LogD (pH = 7.4): 2.7336833
• Log P: 3.4908447
• 摩尔折射率: 137.0487 cm^3
• 极化性: 52.43121 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: 4.44
• LOG S: -6.87
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6