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

• ChemBase编号: 445330
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1([nH]nc(c1)CC)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCc1n[nH]c(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-2-13-8-14(20-19-13)9-21-6-5-15(16(22)10-21)12-3-4-17-18(7-12)24-11-23-17/h3-4,7-8,15-16,22H,2,5-6,9-11H2,1H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: JRVUCYNCYUEFBH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10899855
• LogD (pH = 7.4): 1.5224501
• Log P: 1.8682065
• 摩尔折射率: 91.221 cm^3
• 极化性: 35.188805 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: 1.59
• LOG S: -1.95
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 4