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

• ChemBase编号: 369103
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)N2CCC(CC2)CCc2ccccc2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-22-15-12-19(16-20(22)24)21(25)23-13-10-18(11-14-23)9-8-17-6-4-3-5-7-17/h3-7,12,15-16,18H,2,8-11,13-14H2,1H3
• InChIKey: ZFMXTUVOPOHVJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.833135
• LogD (pH = 7.4): 2.8331358
• Log P: 2.8331358
• 摩尔折射率: 101.293 cm^3
• 极化性: 38.35468 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5