2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 655739
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(=O)cccc1)CC(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-19(16-23-13-5-4-10-20(23)25)21-11-14-22-12-6-9-18(15-22)17-7-2-1-3-8-17/h1-5,7-8,10,13,18H,6,9,11-12,14-16H2,(H,21,24)
• InChIKey: JVAUQEVQCGXBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-oxopyridin-1-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(2-oxopyridin-1(2H)-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.600653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3171641
• LogD (pH = 7.4): 0.44393253
• Log P: 1.5030422
• 摩尔折射率: 100.4732 cm^3
• 极化性: 38.035812 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.37
• LOG S: -2.85
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6