4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 608561
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc(SC)ccc2)CC1)CN
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCC(CC1)Cn1nnc(c1)CN
• InChI: InChI=1S/C17H24N6OS/c1-25-16-4-2-3-14(9-16)19-17(24)22-7-5-13(6-8-22)11-23-12-15(10-18)20-21-23/h2-4,9,12-13H,5-8,10-11,18H2,1H3,(H,19,24)
• InChIKey: NSXNQTUNHFCUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.198232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0878501
• LogD (pH = 7.4): 0.5772321
• Log P: 1.4776877
• 摩尔折射率: 113.7006 cm^3
• 极化性: 38.52422 Å^3
• 极化表面积: 89.07 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: 2
• Log P: 0.13
• LOG S: -3.25
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5