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

• ChemBase编号: 510822
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)CCSc1ccccc1
• InChI: InChI=1S/C18H25N5OS/c1-22(10-11-25-16-7-3-2-4-8-16)18(24)17-14-23(21-20-17)13-15-6-5-9-19-12-15/h2-4,7-8,14-15,19H,5-6,9-13H2,1H3
• InChIKey: KJAUDLGGUFSONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(phenylsulfanyl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(phenylsulfanyl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(phenylthio)ethyl]-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): -1.2107958
• LogD (pH = 7.4): -0.73999
• Log P: 2.020241
• 摩尔折射率: 113.7449 cm^3
• 极化性: 39.034527 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7