4,6-dimethyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 555803
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-15-7-4-5-9-19(15)11-10-18-8-6-12-24(14-18)22(26)20-16(2)13-17(3)23-21(20)25/h4-5,7,9,13,18H,6,8,10-12,14H2,1-3H3,(H,23,25)
• InChIKey: SCTZMQIOJWTVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4416482
• LogD (pH = 7.4): 3.4415607
• Log P: 3.4416502
• 摩尔折射率: 106.7881 cm^3
• 极化性: 40.11983 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.92
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4