1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 750968
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(N2CCC(C#N)(CC2)c2ccccc2)nccc1N1CC(O)CCC1
• Canonical SMILES: N#CC1(CCN(CC1)c1nccc(n1)N1CCCC(C1)O)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c22-16-21(17-5-2-1-3-6-17)9-13-25(14-10-21)20-23-11-8-19(24-20)26-12-4-7-18(27)15-26/h1-3,5-6,8,11,18,27H,4,7,9-10,12-15H2
• InChIKey: VREKGUNKSHXCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9837813
• LogD (pH = 7.4): 3.0203679
• Log P: 3.135407
• 摩尔折射率: 107.2997 cm^3
• 极化性: 39.665546 Å^3
• 极化表面积: 76.28 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: 2.67
• LOG S: -4.39
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3