(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 394644
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCc1nc(c([nH]1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H25N3O3/c1-3-19-20-12(2)15(21-19)9-22-7-6-14(16(23)10-22)13-4-5-17-18(8-13)25-11-24-17/h4-5,8,14,16,23H,3,6-7,9-11H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: MRXZHENZGRADOD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2425611
• LogD (pH = 7.4): 0.9083285
• Log P: 1.5686172
• 摩尔折射率: 94.9291 cm^3
• 极化性: 36.961143 Å^3
• 极化表面积: 70.61 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: 1.88
• LOG S: -2.31
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 4