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

• ChemBase编号: 845983
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C18H24N4O/c1-13-9-17(22(2)21-13)12-20-18(23)15-6-3-5-14(10-15)16-7-4-8-19-11-16/h3,5-6,9-10,16,19H,4,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: IPHHVCIQUUJERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.99601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7826964
• LogD (pH = 7.4): -1.0394467
• Log P: 1.4342853
• 摩尔折射率: 103.3621 cm^3
• 极化性: 34.847717 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.69
• LOG S: -2.92
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4