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

• ChemBase编号: 361744
• 分子式: C16H19F2N5OS
• 平均质量: 367.4167664
• 单一同位素质量: 367.12783769
• SMILES: n1(c(nnc1)SCC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CSc1nncn1C
• InChI: InChI=1S/C16H19F2N5OS/c1-22-10-19-21-16(22)25-9-15(24)23-6-2-3-12(8-23)20-11-4-5-13(17)14(18)7-11/h4-5,7,10,12,20H,2-3,6,8-9H2,1H3
• InChIKey: HABXLUUILQKCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.725183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.252652
• LogD (pH = 7.4): 1.262862
• Log P: 1.2629937
• 摩尔折射率: 96.1325 cm^3
• 极化性: 34.66786 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5