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

• ChemBase编号: 770729
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nnn(c1)C1CN(Cc2sccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cccs1)CC
• InChI: InChI=1S/C17H25N5OS/c1-3-21(4-2)17(23)16-13-22(19-18-16)14-7-5-9-20(11-14)12-15-8-6-10-24-15/h6,8,10,13-14H,3-5,7,9,11-12H2,1-2H3
• InChIKey: OMUXDFIEEMOVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18032731
• LogD (pH = 7.4): 1.5913179
• Log P: 2.5392523
• 摩尔折射率: 108.0482 cm^3
• 极化性: 36.50229 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.75
• LOG S: -2.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4