1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 500022
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c1-16-5-6-18-20(17(16)2)24-19(23-18)13-26-8-7-22(27,21(3,4)14-26)15-25-9-11-28-12-10-25/h5-6,27H,7-15H2,1-4H3,(H,23,24)
• InChIKey: HGYIHMSXQXAMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.068367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5933163
• LogD (pH = 7.4): 1.4391916
• Log P: 2.3145576
• 摩尔折射率: 112.3874 cm^3
• 极化性: 45.02908 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.44
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4