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

• ChemBase编号: 598163
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H24N4O/c1-12-17(13(2)22-21-12)11-20-18(23)15-7-5-14(6-8-15)16-4-3-9-19-10-16/h5-8,16,19H,3-4,9-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: TUKDQGUTWUJSSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.725722
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6310316
• LogD (pH = 7.4): -0.91677207
• Log P: 1.5901694
• 摩尔折射率: 93.4183 cm^3
• 极化性: 34.849022 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.44
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4