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

• ChemBase编号: 838827
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H31N3O2/c1-14-4-5-18-20(16(14)3)23-19(22-18)13-24-9-8-21(25,15(2)12-24)17-6-10-26-11-7-17/h4-5,15,17,25H,6-13H2,1-3H3,(H,22,23)/t15-,21+/m1/s1
• InChIKey: PUMBIMQORTVNIB-VFNWGFHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.071611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49596748
• LogD (pH = 7.4): 2.1022563
• Log P: 2.4438486
• 摩尔折射率: 104.2444 cm^3
• 极化性: 41.660324 Å^3
• 极化表面积: 61.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.12
• 极化表面积: 61.38 Å^2