3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 339648
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1CCN1CCCCC1)C)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H38N4O2/c1-3-24-26(25(32)20-22(2)31(24)19-16-28-12-8-5-9-13-28)27(33)30-17-14-29(15-18-30)21-23-10-6-4-7-11-23/h4,6-7,10-11,20H,3,5,8-9,12-19,21H2,1-2H3
• InChIKey: NTTIEYHKOITQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-[2-(piperidin-1-yl)ethyl]pyridin-4-one
• 别名: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-ethyl-6-methyl-1-[2-(1-piperidinyl)ethyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36029857
• LogD (pH = 7.4): 2.3290727
• Log P: 3.2517233
• 摩尔折射率: 137.587 cm^3
• 极化性: 51.809566 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.65
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 6