6-methyl-1-[3-oxo-3-(3-phenylpiperazin-1-yl)propyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 524346
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H23N3O2/c1-15-6-5-9-19(24)22(15)12-10-18(23)21-13-11-20-17(14-21)16-7-3-2-4-8-16/h2-9,17,20H,10-14H2,1H3
• InChIKey: DKPKLENPMHCZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[3-oxo-3-(3-phenylpiperazin-1-yl)propyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[3-oxo-3-(3-phenylpiperazin-1-yl)propyl]pyridin-2-one
• 别名: 6-methyl-1-[3-oxo-3-(3-phenylpiperazin-1-yl)propyl]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): -0.6608919
• LogD (pH = 7.4): 0.82957035
• Log P: 1.0463281
• 摩尔折射率: 96.1989 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.71
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4