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

• ChemBase编号: 364268
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c([nH]nc1C)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)n[nH]c1C
• InChI: InChI=1S/C18H23N3O3/c1-11-15(12(2)20-19-11)8-21-6-5-14(16(22)9-21)13-3-4-17-18(7-13)24-10-23-17/h3-4,7,14,16,22H,5-6,8-10H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: VLGAXPJYSJVOPH-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.34531
• LogD (pH = 7.4): 0.42013228
• Log P: 1.4472308
• 摩尔折射率: 91.8663 cm^3
• 极化性: 35.110935 Å^3
• 极化表面积: 70.61 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: 2
• Log P: 1.57
• LOG S: -1.94
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 3