N-(1-cycloheptylpiperidin-3-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 773803
• 分子式: C17H29N5OS
• 平均质量: 351.51006
• 单一同位素质量: 351.20928157
• SMILES: n1(c(nnc1)SCC(=O)NC1CN(C2CCCCCC2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CSc1nncn1C
• InChI: InChI=1S/C17H29N5OS/c1-21-13-18-20-17(21)24-12-16(23)19-14-7-6-10-22(11-14)15-8-4-2-3-5-9-15/h13-15H,2-12H2,1H3,(H,19,23)
• InChIKey: UTZBQWQENPJCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.322837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5076895
• LogD (pH = 7.4): 0.034696255
• Log P: 1.7418984
• 摩尔折射率: 100.1545 cm^3
• 极化性: 38.163887 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5