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

• ChemBase编号: 339768
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nnn(c1)C1CCN(Cc2cscc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1cscc1)CC
• InChI: InChI=1S/C17H25N5OS/c1-3-21(4-2)17(23)16-12-22(19-18-16)15-5-8-20(9-6-15)11-14-7-10-24-13-14/h7,10,12-13,15H,3-6,8-9,11H2,1-2H3
• InChIKey: OHEULRRDMKMWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(3-thienylmethyl)-4-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): -0.80072814
• LogD (pH = 7.4): 0.9686422
• Log P: 1.9494098
• 摩尔折射率: 108.4849 cm^3
• 极化性: 36.499752 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: 2.6
• LOG S: -2.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4