N-(3-chloro-4-fluorophenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 373881
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: n1c(noc1)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1nocn1
• InChI: InChI=1S/C17H20ClFN4O2/c18-14-9-13(2-3-15(14)19)21-17(24)4-1-12-5-7-23(8-6-12)10-16-20-11-25-22-16/h2-3,9,11-12H,1,4-8,10H2,(H,21,24)
• InChIKey: IMXLQGQDRXMGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)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): 2.0041256
• LogD (pH = 7.4): 2.9866133
• Log P: 3.0372014
• 摩尔折射率: 95.584 cm^3
• 极化性: 35.267193 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: 2.8
• LOG S: -4.27
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6