3-(4-benzylpiperazine-1-carbonyl)-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 399997
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-21-18-25(31)26(24(30(21)16-17-33-2)19-22-8-6-7-9-22)27(32)29-14-12-28(13-15-29)20-23-10-4-3-5-11-23/h3-5,10-11,18,22H,6-9,12-17,19-20H2,1-2H3
• InChIKey: HNQPNFXCOIJCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methylpyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-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): 2.535292
• LogD (pH = 7.4): 3.4506304
• Log P: 3.4927363
• 摩尔折射率: 135.0188 cm^3
• 极化性: 50.967 Å^3
• 极化表面积: 53.09 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: 2.7
• LOG S: -2.79
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7