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

• ChemBase编号: 625343
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cccs1
• InChI: InChI=1S/C15H21N5OS/c21-15(17-7-5-13-4-2-8-22-13)14-11-20(19-18-14)10-12-3-1-6-16-9-12/h2,4,8,11-12,16H,1,3,5-7,9-10H2,(H,17,21)
• InChIKey: CYNRDWPUAUBFBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6786729
• LogD (pH = 7.4): -1.2069556
• Log P: 1.4036555
• 摩尔折射率: 98.165 cm^3
• 极化性: 32.83347 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.12
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6