2,6-dimethyl-3-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 365898
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-15-14-19(24)20(16(2)22-15)21(25)23-12-10-18(11-13-23)9-8-17-6-4-3-5-7-17/h3-7,14,18H,8-13H2,1-2H3,(H,22,24)
• InChIKey: XUOAVORQDNSHIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0658755
• LogD (pH = 7.4): 3.065859
• Log P: 3.0658762
• 摩尔折射率: 102.9321 cm^3
• 极化性: 38.35468 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: 2.71
• LOG S: -3.98
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4