3-[(dimethylamino)methyl]-1-(1H-indol-5-ylmethyl)piperidin-3-ol

• ChemBase编号: 765288
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(CC(CN(C)C)(O)CCC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C17H25N3O/c1-19(2)12-17(21)7-3-9-20(13-17)11-14-4-5-16-15(10-14)6-8-18-16/h4-6,8,10,18,21H,3,7,9,11-13H2,1-2H3
• InChIKey: QPJUPADGYMZIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(1H-indol-5-ylmethyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(1H-indol-5-ylmethyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(1H-indol-5-ylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.040015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4076803
• LogD (pH = 7.4): -0.7152291
• Log P: 1.7312803
• 摩尔折射率: 87.0994 cm^3
• 极化性: 35.10129 Å^3
• 极化表面积: 42.5 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: 2
• Log P: 1.37
• LOG S: -1.46
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4