3-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-cyclopropylpropanamide

• ChemBase编号: 503744
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C18H22ClFN2O2/c19-16-10-13(20)4-7-15(16)18(24)22-9-1-2-12(11-22)3-8-17(23)21-14-5-6-14/h4,7,10,12,14H,1-3,5-6,8-9,11H2,(H,21,23)
• InChIKey: CTSUSRWSYRHPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-cyclopropylpropanamide
• 别名: 3-[1-(2-chloro-4-fluorobenzoyl)-3-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.587094
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6845171
• LogD (pH = 7.4): 2.6845174
• Log P: 2.6845174
• 摩尔折射率: 91.3621 cm^3
• 极化性: 34.791378 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.82
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5