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

• ChemBase编号: 429225
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: n1c(noc1)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C18H22F2N4O2/c19-15-5-3-14(8-16(15)20)9-21-18(25)6-4-13-2-1-7-24(10-13)11-17-22-12-26-23-17/h3,5,8,12-13H,1-2,4,6-7,9-11H2,(H,21,25)
• InChIKey: LCLBZUTZVHMXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5202674
• LogD (pH = 7.4): 2.340071
• Log P: 2.372312
• 摩尔折射率: 93.9728 cm^3
• 极化性: 34.895706 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: 1.43
• LOG S: -3.08
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7