2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 712830
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16(2)20-11-10-19(22(27)24-20)21(26)23-12-14-25-13-6-9-18(15-25)17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: RTXMCGUDLHKYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-2-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.697214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37444207
• LogD (pH = 7.4): 1.3810645
• Log P: 2.4781938
• 摩尔折射率: 110.3809 cm^3
• 极化性: 41.721878 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: 2.6
• LOG S: -4.1
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6