1-cyclopropanecarbonyl-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 481784
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: n1c(csc1CNC(=O)C1CCN(C(=O)C2CC2)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2S/c21-16-5-3-13(4-6-16)17-12-27-18(23-17)11-22-19(25)14-7-9-24(10-8-14)20(26)15-1-2-15/h3-6,12,14-15H,1-2,7-11H2,(H,22,25)
• InChIKey: KJMBPSFYRJNLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.993826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3188953
• LogD (pH = 7.4): 2.318913
• Log P: 2.3189142
• 摩尔折射率: 100.8879 cm^3
• 极化性: 39.942024 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5