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

• ChemBase编号: 603235
• 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(CC2CCCCC2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CSc1nncn1C
• InChI: InChI=1S/C17H29N5OS/c1-21-13-18-20-17(21)24-12-16(23)19-15-8-5-9-22(11-15)10-14-6-3-2-4-7-14/h13-15H,2-12H2,1H3,(H,19,23)
• InChIKey: WLPUSIVXMXOUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.322823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5435364
• LogD (pH = 7.4): 0.08773409
• Log P: 1.6123425
• 摩尔折射率: 100.2843 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6