2-methyl-4-(4-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 660206
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(C1CN(Cc2ccc(CCC(O)(C)C)cc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)12-11-18-7-9-19(10-8-18)16-25-14-4-6-21(17-25)22(26)20-5-3-13-24-15-20/h3,5,7-10,13,15,21,27H,4,6,11-12,14,16-17H2,1-2H3
• InChIKey: DHZZWFXGGMJFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: {1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-piperidinyl}(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.280192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7377608
• LogD (pH = 7.4): 2.514465
• Log P: 3.343259
• 摩尔折射率: 109.7177 cm^3
• 极化性: 42.526936 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.33
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7