3,3-dimethyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 365032
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c1-15-22-17-5-4-16(12-18(17)23-15)19(26)25-7-6-21(27,20(2,3)13-25)14-24-8-10-28-11-9-24/h4-5,12,27H,6-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: SFDZLVNBERLVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.834869
• LogD (pH = 7.4): 0.16545182
• Log P: 0.6942087
• 摩尔折射率: 107.7478 cm^3
• 极化性: 42.718994 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.37
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3