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

• ChemBase编号: 368485
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c(noc1)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C18H23FN4O2/c19-16-6-2-1-5-15(16)10-20-18(24)8-7-14-4-3-9-23(11-14)12-17-21-13-25-22-17/h1-2,5-6,13-14H,3-4,7-12H2,(H,20,24)
• InChIKey: ABJNQPKGHQFBRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3732967
• LogD (pH = 7.4): 2.1931005
• Log P: 2.2253413
• 摩尔折射率: 93.7564 cm^3
• 极化性: 35.15193 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.97
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7