3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 349002
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C24H32N4O3/c1-17-15-20(23(29)25-18(17)2)24(30)28-10-6-7-19(16-28)26-11-13-27(14-12-26)21-8-4-5-9-22(21)31-3/h4-5,8-9,15,19H,6-7,10-14,16H2,1-3H3,(H,25,29)
• InChIKey: YYEVXUIYYZQHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20234877
• LogD (pH = 7.4): 1.4201356
• Log P: 1.754726
• 摩尔折射率: 124.0784 cm^3
• 极化性: 46.56996 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.12
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 3