N-(3,4-difluorophenyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 397080
• 分子式: C15H16F2N4OS
• 平均质量: 338.3755464
• 单一同位素质量: 338.10128859
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)c(nns1)C
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C15H16F2N4OS/c1-9-14(23-20-19-9)15(22)21-6-2-3-11(8-21)18-10-4-5-12(16)13(17)7-10/h4-5,7,11,18H,2-3,6,8H2,1H3
• InChIKey: UMPVCMQPAPULMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.136604
• LogD (pH = 7.4): 2.1490912
• Log P: 2.149253
• 摩尔折射率: 85.5302 cm^3
• 极化性: 30.621445 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3