1-ethyl-3-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 611775
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C23H30N2O3/c1-4-25-17(2)7-14-21(23(25)27)22(26)24-15-5-6-19(16-24)9-8-18-10-12-20(28-3)13-11-18/h7,10-14,19H,4-6,8-9,15-16H2,1-3H3
• InChIKey: BCRPNQPHDYHKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-6-methylpyridin-2-one
• 别名: 1-ethyl-3-({3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1076794
• LogD (pH = 7.4): 3.1076803
• Log P: 3.1076803
• 摩尔折射率: 113.5734 cm^3
• 极化性: 42.709503 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.38
• LOG S: -4.88
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6