2-[4-(3-hydroxy-3-phenylpyrrolidin-1-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 536836
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(N2CC(CC2)(c2ccccc2)O)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)N1CCC(C1)(O)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O/c1-17-14-18(2)25-22(21(17)15-24)26-11-8-20(9-12-26)27-13-10-23(28,16-27)19-6-4-3-5-7-19/h3-7,14,20,28H,8-13,16H2,1-2H3
• InChIKey: WHYMIVSBXDMYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxy-3-phenylpyrrolidin-1-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(3-hydroxy-3-phenylpyrrolidin-1-yl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[4-(3-hydroxy-3-phenylpyrrolidin-1-yl)piperidin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.669854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39048347
• LogD (pH = 7.4): 1.1732553
• Log P: 2.8921103
• 摩尔折射率: 112.8097 cm^3
• 极化性: 42.788933 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.69
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3