2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 601649
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C27H38N4O3/c1-5-24-26(25(32)17-20(3)31(24)19-22-10-8-12-28(22)6-2)27(33)30-15-13-29(14-16-30)21-9-7-11-23(18-21)34-4/h7,9,11,17-18,22H,5-6,8,10,12-16,19H2,1-4H3
• InChIKey: CEZQWOOQIJYCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-6-methylpyridin-4-one
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27506396
• LogD (pH = 7.4): 2.0055342
• Log P: 3.2327056
• 摩尔折射率: 139.7539 cm^3
• 极化性: 52.092392 Å^3
• 极化表面积: 56.33 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: 1.42
• LOG S: -2.76
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 4