{3-[(dimethylamino)methyl]-1-(1H-indol-7-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 500675
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C1(CN(Cc2c3[nH]ccc3ccc2)CCC1)(CN(C)C)CO
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc2c1[nH]cc2)CN(C)C
• InChI: InChI=1S/C18H27N3O/c1-20(2)12-18(14-22)8-4-10-21(13-18)11-16-6-3-5-15-7-9-19-17(15)16/h3,5-7,9,19,22H,4,8,10-14H2,1-2H3
• InChIKey: ALUXNMJNXOUDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(dimethylamino)methyl]-1-(1H-indol-7-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(dimethylamino)methyl]-1-(1H-indol-7-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-[(dimethylamino)methyl]-1-(1H-indol-7-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.998726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5188816
• LogD (pH = 7.4): -0.7940455
• Log P: 1.7539486
• 摩尔折射率: 91.9751 cm^3
• 极化性: 36.94916 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.57
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5