N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 363425
• 分子式: C18H22ClFN4O2
• 平均质量: 380.8442832
• 单一同位素质量: 380.14153186
• SMILES: n1c(onc1C)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C18H22ClFN4O2/c1-12-21-18(26-23-12)11-24-8-6-13(7-9-24)2-5-17(25)22-14-3-4-16(20)15(19)10-14/h3-4,10,13H,2,5-9,11H2,1H3,(H,22,25)
• InChIKey: MSEQGBIJTMBUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4986266
• LogD (pH = 7.4): 3.0320961
• Log P: 3.2750676
• 摩尔折射率: 100.0247 cm^3
• 极化性: 37.01866 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.59
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6