N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 606585
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: c1(ncn[nH]1)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H18ClN5O/c16-12-5-3-11(4-6-12)8-21-7-1-2-13(9-21)19-15(22)14-17-10-18-20-14/h3-6,10,13H,1-2,7-9H2,(H,19,22)(H,17,18,20)
• InChIKey: IKTMTKXJUMBEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.992725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30514586
• LogD (pH = 7.4): 0.6103114
• Log P: 0.7235824
• 摩尔折射率: 87.0195 cm^3
• 极化性: 32.437096 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.43
• LOG S: -2.75
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4