1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one

• ChemBase编号: 442755
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: n1nc(cn1CC1CCN(C(=O)CSCC2CC2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C15H25N5OS/c16-7-14-9-20(18-17-14)8-12-3-5-19(6-4-12)15(21)11-22-10-13-1-2-13/h9,12-13H,1-8,10-11,16H2
• InChIKey: GYIVTQKFVMPDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(cyclopropylmethyl)sulfanyl]ethanone
• 别名: ({1-[(1-{[(cyclopropylmethyl)thio]acetyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3333924
• LogD (pH = 7.4): -0.6683097
• Log P: 0.23214552
• 摩尔折射率: 100.2813 cm^3
• 极化性: 34.472622 Å^3
• 极化表面积: 77.04 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: -0.3
• LOG S: -2.61
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7