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

• ChemBase编号: 340948
• 分子式: C27H31ClN4O3
• 平均质量: 495.01304
• 单一同位素质量: 494.20846855
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1ccccc1Cl)C)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H31ClN4O3/c1-20-17-25(33)26(24(19-35-2)32(20)12-10-21-7-3-4-9-23(21)28)27(34)31-15-13-30(14-16-31)18-22-8-5-6-11-29-22/h3-9,11,17H,10,12-16,18-19H2,1-2H3
• InChIKey: IKEMBEWJLIVTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8086722
• LogD (pH = 7.4): 2.9355006
• Log P: 2.9373853
• 摩尔折射率: 140.6901 cm^3
• 极化性: 52.97317 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.23
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7