5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 672778
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H23N3O3/c1-14-17(12-22)20(26)23-13-18(14)21(27)24-9-7-16(8-10-24)19(25)11-15-5-3-2-4-6-15/h2-6,13,16,19,25H,7-11H2,1H3,(H,23,26)
• InChIKey: HXSFZAJEBCAEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0053906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9872907
• LogD (pH = 7.4): 0.56561327
• Log P: 0.99910694
• 摩尔折射率: 102.5758 cm^3
• 极化性: 38.82181 Å^3
• 极化表面积: 93.43 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.58
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4