1-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 579959
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H21N5OS/c25-19(18-14-24(22-21-18)16-7-2-1-3-8-16)20-15-6-4-10-23(12-15)13-17-9-5-11-26-17/h1-3,5,7-9,11,14-15H,4,6,10,12-13H2,(H,20,25)
• InChIKey: HDHHHLPMQBAIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-[1-(2-thienylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.735475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0724925
• LogD (pH = 7.4): 2.7796004
• Log P: 3.2599187
• 摩尔折射率: 103.1126 cm^3
• 极化性: 39.461216 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5