1-ethyl-4-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 772142
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1cc(=O)n(cc1)CC)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-22-15-13-18(16-20(22)24)21(25)23-14-7-6-10-19(23)12-11-17-8-4-3-5-9-17/h3-5,8-9,13,15-16,19H,2,6-7,10-12,14H2,1H3
• InChIKey: NJMSPUAVKXQAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[2-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• LOG S: -4.16
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.92

JChem

• 摩尔折射率: 101.0862 cm^3
• 极化性: 38.431168 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0406437
• LogD (pH = 7.4): 3.0406454
• Log P: 3.0406456