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

• ChemBase编号: 741689
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C27H37N3O4/c1-20-17-25(31)26(24(30(20)15-16-33-2)18-21-7-4-5-8-21)27(32)29-13-11-28(12-14-29)22-9-6-10-23(19-22)34-3/h6,9-10,17,19,21H,4-5,7-8,11-16,18H2,1-3H3
• InChIKey: DDABYLQNISWELG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5013773
• LogD (pH = 7.4): 3.501708
• Log P: 3.5017123
• 摩尔折射率: 137.3679 cm^3
• 极化性: 51.26098 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.02
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6