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

• ChemBase编号: 372950
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)C1CC1)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1C1CC1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C27H30N4O3/c1-19-17-22(32)25(27(33)30-15-13-29(14-16-30)24-9-5-6-12-28-24)26(20-10-11-20)31(19)18-21-7-3-4-8-23(21)34-2/h3-9,12,17,20H,10-11,13-16,18H2,1-2H3
• InChIKey: SMANIMSBDXKWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-cyclopropyl-1-[(2-methoxyphenyl)methyl]-6-methyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-cyclopropyl-1-(2-methoxybenzyl)-6-methyl-3-{[4-(2-pyridinyl)-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): 2.5271568
• LogD (pH = 7.4): 3.3522577
• Log P: 3.3941936
• 摩尔折射率: 135.2136 cm^3
• 极化性: 50.050674 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.71
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5