2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 842185
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H40N4O2/c1-4-26-28(27(34)21-23(3)33(26)22-25-14-10-16-31(25)5-2)29(35)32-19-17-30(18-20-32)15-9-13-24-11-7-6-8-12-24/h6-9,11-13,21,25H,4-5,10,14-20,22H2,1-3H3/b13-9+
• InChIKey: ANZZDVXGJIWBDQ-UKTHLTGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33957794
• LogD (pH = 7.4): 2.5933201
• Log P: 3.8336453
• 摩尔折射率: 147.7234 cm^3
• 极化性: 55.33691 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.57
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 6