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

• ChemBase编号: 319169
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H39N3O3/c1-22-19-26(32)27(25(20-23-9-6-7-10-23)31(22)13-8-18-34-2)28(33)30-16-14-29(15-17-30)21-24-11-4-3-5-12-24/h3-5,11-12,19,23H,6-10,13-18,20-21H2,1-2H3
• InChIKey: FDGZTEOHRAYQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methylpyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-(cyclopentylmethyl)-1-(3-methoxypropyl)-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): 2.5952516
• LogD (pH = 7.4): 3.51059
• Log P: 3.5526962
• 摩尔折射率: 139.8842 cm^3
• 极化性: 52.809772 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.14
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 8