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

• ChemBase编号: 337564
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H24N2O2/c1-12-13(2)18-16-14(5-3-6-15(12)16)9-19-8-4-7-17(21,10-19)11-20/h3,5-6,18,20-21H,4,7-11H2,1-2H3
• InChIKey: BZGRRGLVAUYGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575238
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4520537
• LogD (pH = 7.4): 0.1533652
• Log P: 1.7355165
• 摩尔折射率: 85.5635 cm^3
• 极化性: 34.00019 Å^3
• 极化表面积: 59.49 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: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -1.63
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3