N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[3-(3-fluorophenyl)phenyl]piperidin-4-amine

• ChemBase编号: 462797
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1c(onc1CC)CNC1CCN(c2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: CCc1noc(n1)CNC1CCN(CC1)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H25FN4O/c1-2-21-25-22(28-26-21)15-24-19-9-11-27(12-10-19)20-8-4-6-17(14-20)16-5-3-7-18(23)13-16/h3-8,13-14,19,24H,2,9-12,15H2,1H3
• InChIKey: XKMVVABXHIJCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[3-(3-fluorophenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[3-(3-fluorophenyl)phenyl]piperidin-4-amine
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3'-fluoro-3-biphenylyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7519557
• LogD (pH = 7.4): 4.2644806
• Log P: 4.4793696
• 摩尔折射率: 109.8026 cm^3
• 极化性: 42.210842 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6