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

• ChemBase编号: 669756
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H21N3O4/c24-17-11-23(10-14-2-4-18(27-14)16-5-7-21-22-16)8-6-15(17)13-1-3-19-20(9-13)26-12-25-19/h1-5,7,9,15,17,24H,6,8,10-12H2,(H,21,22)/t15-,17+/m0/s1
• InChIKey: NZHCBDHHGMSGCV-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64936453
• LogD (pH = 7.4): 1.1171412
• Log P: 2.129623
• 摩尔折射率: 99.1577 cm^3
• 极化性: 39.406437 Å^3
• 极化表面积: 83.75 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: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.11
• 极化表面积: 83.75 Å^2
• 可自由旋转的化学键: 4