N-benzyl-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 497202
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1[nH]nc(c1Cl)C)NCc1ccccc1
• InChI: InChI=1S/C18H23ClN4O/c1-13-17(19)16(22-21-13)12-23-9-7-15(8-10-23)18(24)20-11-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ITFVBBFZQSLCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: N-benzyl-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6916685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7207637
• LogD (pH = 7.4): 1.9803413
• Log P: 2.0885599
• 摩尔折射率: 97.2753 cm^3
• 极化性: 37.130527 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5