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

• ChemBase编号: 373174
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4/c1-11-15(12(2)24-19-11)8-20-6-5-14(16(21)9-20)13-3-4-17-18(7-13)23-10-22-17/h3-4,7,14,16,21H,5-6,8-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: OJKNBXRDKNQGNI-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0509874
• LogD (pH = 7.4): 0.720954
• Log P: 1.5075923
• 摩尔折射率: 89.6209 cm^3
• 极化性: 34.305317 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.69
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 3