N-{[(3S,4S)-3-hydroxy-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl]methyl}-2,2-dimethylpropanamide

• ChemBase编号: 652106
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](CNC(=O)C(C)(C)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)C(C)(C)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H30N4O2/c1-20(2,3)19(26)21-11-14-9-10-24(12-17(14)25)13-18-22-15-7-5-6-8-16(15)23(18)4/h5-8,14,17,25H,9-13H2,1-4H3,(H,21,26)/t14-,17+/m0/s1
• InChIKey: QFOZMNRMAPYXSD-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl]methyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.512087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.106155686
• LogD (pH = 7.4): 1.561748
• Log P: 1.754558
• 摩尔折射率: 102.3436 cm^3
• 极化性: 41.13211 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5