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

• ChemBase编号: 416407
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC[C@H]2[C@H](O)CNCC2)cc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-9-13(2)22(21-12)16-5-3-14(4-6-16)18(24)20-10-15-7-8-19-11-17(15)23/h3-6,9,15,17,19,23H,7-8,10-11H2,1-2H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: PIKBOXCWANXPGP-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49029
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.626315
• LogD (pH = 7.4): -1.4689496
• Log P: 0.5353242
• 摩尔折射率: 94.3731 cm^3
• 极化性: 36.226677 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: 0.88
• LOG S: -2.35
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4