1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 754289
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(nc(nn1C)C)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: Cc1nn(c(n1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C17H31N5O2/c1-14-18-15(20(4)19-14)11-22-6-5-17(23,16(2,3)12-22)13-21-7-9-24-10-8-21/h23H,5-13H2,1-4H3
• InChIKey: BLDUBXVIXWXHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.270358
• LogD (pH = 7.4): -0.61937463
• Log P: 0.15460405
• 摩尔折射率: 106.0964 cm^3
• 极化性: 36.635212 Å^3
• 极化表面积: 66.65 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.75
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4