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

• ChemBase编号: 523153
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)C)C)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-19-16-23(29)24(22(26(19)2)17-20-8-6-7-9-20)25(30)28-14-12-27(13-15-28)18-21-10-4-3-5-11-21/h3-5,10-11,16,20H,6-9,12-15,17-18H2,1-2H3
• InChIKey: KQZCAHZGASSFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-(cyclopentylmethyl)-1,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-(cyclopentylmethyl)-1,6-dimethylpyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-(cyclopentylmethyl)-1,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5822673
• LogD (pH = 7.4): 3.497606
• Log P: 3.539712
• 摩尔折射率: 123.9753 cm^3
• 极化性: 46.596703 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.16
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5