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

• ChemBase编号: 678688
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(n(nc1)C)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-14(8-19-20(12)2)9-21-6-5-15(16(22)10-21)13-3-4-17-18(7-13)24-11-23-17/h3-4,7-8,15-16,22H,5-6,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KQVMAOMRQMMSKY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2191019
• LogD (pH = 7.4): 0.5549162
• Log P: 1.4395368
• 摩尔折射率: 102.4908 cm^3
• 极化性: 35.110447 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.36
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3