1-[(4-chlorophenyl)methyl]-N-(1-propylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 527242
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-2-9-23-10-7-16(8-11-23)20-18(25)17-13-24(22-21-17)12-14-3-5-15(19)6-4-14/h3-6,13,16H,2,7-12H2,1H3,(H,20,25)
• InChIKey: HAPZZHDHITXFKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.833264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48466173
• LogD (pH = 7.4): 1.1098542
• Log P: 2.715051
• 摩尔折射率: 111.0626 cm^3
• 极化性: 37.86659 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4