(3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 487611
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C20H29N3O2/c1-14-4-3-5-16-15(2)17(21-20(14)16)12-22-7-6-18(19(24)13-22)23-8-10-25-11-9-23/h3-5,18-19,21,24H,6-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: WZTRDRXYMKQAIJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.222463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3802104
• LogD (pH = 7.4): 0.83348274
• Log P: 2.0782595
• 摩尔折射率: 101.2698 cm^3
• 极化性: 40.4001 Å^3
• 极化表面积: 51.73 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.02
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 3