2-(4-chloro-1H-pyrazol-1-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide

• ChemBase编号: 712965
• 分子式: C11H17ClN4O2
• 平均质量: 272.73128
• 单一同位素质量: 272.10400348
• SMILES: n1(ncc(c1)Cl)CC(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C11H17ClN4O2/c12-9-4-15-16(6-9)7-11(18)14-3-8-1-2-13-5-10(8)17/h4,6,8,10,13,17H,1-3,5,7H2,(H,14,18)/t8-,10+/m0/s1
• InChIKey: CMXAWBOQAHGQEE-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide
• 别名: 2-(4-chloro-1H-pyrazol-1-yl)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.104361
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.1894574
• LogD (pH = 7.4): -3.0333774
• Log P: -1.0291207
• 摩尔折射率: 78.8068 cm^3
• 极化性: 26.482483 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: -0.81
• LOG S: -1.81
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4