1-ethyl-6-methyl-3-(3-phenylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 788070
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-3-22-14(2)9-10-16(19(22)24)18(23)21-12-11-20-17(13-21)15-7-5-4-6-8-15/h4-10,17,20H,3,11-13H2,1-2H3
• InChIKey: RZPDPKQVDRIWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-3-(3-phenylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-6-methyl-3-(3-phenylpiperazine-1-carbonyl)pyridin-2-one
• 别名: 1-ethyl-6-methyl-3-[(3-phenylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43088645
• LogD (pH = 7.4): 1.0590172
• Log P: 1.2753831
• 摩尔折射率: 96.2378 cm^3
• 极化性: 36.26836 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.52
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3