1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-(2-methylpiperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 314140
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: c1(C(=O)N2C(C)CCCC2)c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1cccc(c1)Cl)C)C(=O)N1CCCCC1C
• InChI: InChI=1S/C23H29ClN2O3/c1-16-7-4-5-11-26(16)23(28)22-20(15-29-3)25(17(2)13-21(22)27)12-10-18-8-6-9-19(24)14-18/h6,8-9,13-14,16H,4-5,7,10-12,15H2,1-3H3
• InChIKey: XCNKERSCRYBFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-(2-methylpiperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-(2-methylpiperidine-1-carbonyl)pyridin-4-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[(2-methyl-1-piperidinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.768933
• LogD (pH = 7.4): 3.7689342
• Log P: 3.7689342
• 摩尔折射率: 119.2673 cm^3
• 极化性: 44.59578 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: 2.17
• LOG S: -4.75
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5