1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 542934
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)Cn2nc(cc2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C18H21N3O4/c1-12-4-7-21(19-12)10-18(23)20-6-5-14(15(22)9-20)13-2-3-16-17(8-13)25-11-24-16/h2-4,7-8,14-15,22H,5-6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: NMCPOQGUNBFRRL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.547456
• LogD (pH = 7.4): 0.5483305
• Log P: 0.54834163
• 摩尔折射率: 101.0901 cm^3
• 极化性: 34.988613 Å^3
• 极化表面积: 76.82 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: 1.3
• LOG S: -2.81
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3