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

• ChemBase编号: 624127
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1sccc1C
• InChI: InChI=1S/C16H23N5OS/c1-12-5-7-23-15(12)11-20(2)16(22)14-10-21(19-18-14)9-13-4-3-6-17-8-13/h5,7,10,13,17H,3-4,6,8-9,11H2,1-2H3
• InChIKey: PDPVDLKSIDODQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2302724
• LogD (pH = 7.4): -0.7594667
• Log P: 2.0007644
• 摩尔折射率: 103.2375 cm^3
• 极化性: 34.585674 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: 0.91
• LOG S: -2.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5