3-[(dimethylamino)methyl]-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-ol

• ChemBase编号: 317991
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1c(C)c2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C20H29N3O2/c1-14-8-6-9-16-15(2)18(22(5)17(14)16)19(24)23-11-7-10-20(25,13-23)12-21(3)4/h6,8-9,25H,7,10-13H2,1-5H3
• InChIKey: HLPISUUEJVOUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(1,3,7-trimethylindole-2-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9386393
• LogD (pH = 7.4): 0.6583459
• Log P: 2.258396
• 摩尔折射率: 102.2851 cm^3
• 极化性: 39.81898 Å^3
• 极化表面积: 48.71 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: 1
• Log P: 0.83
• LOG S: -2.41
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3