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

• ChemBase编号: 382101
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(CC1CNCCC1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(CC1CCCNC1)C)CC
• InChI: InChI=1S/C16H28N6O2/c1-4-21(5-2)15(23)12-22-11-14(18-19-22)16(24)20(3)10-13-7-6-8-17-9-13/h11,13,17H,4-10,12H2,1-3H3
• InChIKey: KHTPOKZXWMDDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-methyl-N-(3-piperidinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5458946
• LogD (pH = 7.4): -3.0009592
• Log P: -0.31800282
• 摩尔折射率: 103.8912 cm^3
• 极化性: 35.091183 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.68
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7