4-(hydroxymethyl)-1-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]piperidin-4-ol

• ChemBase编号: 574781
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c([nH]c2c1cccc2C)c1ccccc1)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1c([nH]c2c1cccc2C)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-6-5-9-18-19(14-24-12-10-22(26,15-25)11-13-24)21(23-20(16)18)17-7-3-2-4-8-17/h2-9,23,25-26H,10-15H2,1H3
• InChIKey: KGKUNHHVUKPNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(7-methyl-2-phenyl-1H-indol-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.782143
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.62812966
• LogD (pH = 7.4): 0.88292044
• Log P: 2.6457787
• 摩尔折射率: 105.6483 cm^3
• 极化性: 43.26988 Å^3
• 极化表面积: 59.49 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: 3
• 质子供体: 3
• Log P: 2.59
• LOG S: -2.96
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 4