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

• ChemBase编号: 560643
• 分子式: C29H41N3O3
• 平均质量: 479.65414
• 单一同位素质量: 479.31479219
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C29H41N3O3/c1-21-10-11-25(22(2)18-21)30-13-15-31(16-14-30)29(34)28-26(20-24-8-5-6-9-24)32(12-7-17-35-4)23(3)19-27(28)33/h10-11,18-19,24H,5-9,12-17,20H2,1-4H3
• InChIKey: CKAGVFAZEZUHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(3-methoxypropyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(3-methoxypropyl)-6-methylpyridin-4-one
• 别名: 2-(cyclopentylmethyl)-3-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-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): 4.731157
• LogD (pH = 7.4): 4.7459936
• Log P: 4.746186
• 摩尔折射率: 145.8525 cm^3
• 极化性: 54.11056 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.85
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7