3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclopropyl-1-[(2-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 561179
• 分子式: C28H30ClN3O3
• 平均质量: 492.0091
• 单一同位素质量: 491.19756952
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)C1CC1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1C1CC1)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C28H30ClN3O3/c1-19-16-24(33)26(27(20-10-11-20)32(19)18-21-6-3-4-9-25(21)35-2)28(34)31-14-12-30(13-15-31)23-8-5-7-22(29)17-23/h3-9,16-17,20H,10-15,18H2,1-2H3
• InChIKey: BWHBTDNITHCOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclopropyl-1-[(2-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclopropyl-1-[(2-methoxyphenyl)methyl]-6-methylpyridin-4-one
• 别名: 3-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-2-cyclopropyl-1-(2-methoxybenzyl)-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6214023
• LogD (pH = 7.4): 4.621453
• Log P: 4.6214533
• 摩尔折射率: 141.8618 cm^3
• 极化性: 52.81508 Å^3
• 极化表面积: 53.09 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: 2.53
• LOG S: -5.58
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5