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

• ChemBase编号: 492612
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H25N5O/c1-14-3-4-16-18(15(14)2)22-17(21-16)11-23-8-5-19(25,6-9-23)12-24-10-7-20-13-24/h3-4,7,10,13,25H,5-6,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: MHRSYOCZBAPBFT-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]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.071484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4783383
• LogD (pH = 7.4): 1.2245183
• Log P: 1.4496652
• 摩尔折射率: 98.475 cm^3
• 极化性: 38.81147 Å^3
• 极化表面积: 69.97 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: 1.36
• LOG S: -1.83
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4