3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase编号: 843698
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N[C@H]2[C@H](O)CNCC2)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-8-13(2)22(21-12)11-14-4-3-5-15(9-14)18(24)20-16-6-7-19-10-17(16)23/h3-5,8-9,16-17,19,23H,6-7,10-11H2,1-2H3,(H,20,24)/t16-,17-/m1/s1
• InChIKey: YFGPSRDLAXMJKM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.153042
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6757288
• LogD (pH = 7.4): -1.503535
• Log P: 0.48429036
• 摩尔折射率: 104.5438 cm^3
• 极化性: 35.47381 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: 0.45
• LOG S: -1.98
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4