N-(3,4-difluorophenyl)-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 767360
• 分子式: C17H20F2N4OS
• 平均质量: 366.4287064
• 单一同位素质量: 366.13258872
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1snnc1C(C)C)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N4OS/c1-10(2)15-16(25-22-21-15)17(24)23-7-3-4-12(9-23)20-11-5-6-13(18)14(19)8-11/h5-6,8,10,12,20H,3-4,7,9H2,1-2H3
• InChIKey: LENILMJCGKPRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(4-isopropyl-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): 3.3801262
• LogD (pH = 7.4): 3.3926134
• Log P: 3.392775
• 摩尔折射率: 94.7316 cm^3
• 极化性: 34.256622 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4