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

• ChemBase编号: 472416
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: Cc1c(CN2CCC(C(C2)(C)C)(O)CN2CCOCC2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H33N3O2/c1-17-18-6-4-5-7-19(18)23-20(17)14-25-9-8-22(26,21(2,3)15-25)16-24-10-12-27-13-11-24/h4-7,23,26H,8-16H2,1-3H3
• InChIKey: UQZPJSUCHVWYGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7154667
• LogD (pH = 7.4): 0.65235376
• Log P: 2.4604745
• 摩尔折射率: 110.0727 cm^3
• 极化性: 44.17064 Å^3
• 极化表面积: 51.73 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.92
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 4