5,6-dimethyl-3-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 598060
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c(ccc3)cccc4)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H24N2O3/c1-15-13-21(23(28)25-16(15)2)24(29)26-12-6-9-18(14-26)22(27)20-11-5-8-17-7-3-4-10-19(17)20/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,25,28)
• InChIKey: MPTWSOPVDFUFKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6626806
• LogD (pH = 7.4): 2.6625865
• Log P: 2.6626823
• 摩尔折射率: 114.3315 cm^3
• 极化性: 44.15655 Å^3
• 极化表面积: 66.48 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: 2.86
• LOG S: -5.36
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3