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

• ChemBase编号: 362914
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(CC1)c1ccccc1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)c1ccccc1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C28H35N3O2/c32-26-25(27(33)30-28-15-19-12-20(16-28)14-21(13-19)17-28)7-6-24(29-26)18-31-10-8-23(9-11-31)22-4-2-1-3-5-22/h1-7,19-21,23H,8-18H2,(H,29,32)(H,30,33)
• InChIKey: XSPQQVFDAYJFQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7218753
• LogD (pH = 7.4): 2.4901817
• Log P: 3.2473433
• 摩尔折射率: 132.3305 cm^3
• 极化性: 50.58771 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: 3.82
• LOG S: -6.48
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5