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

• ChemBase编号: 408237
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(nnc(o1)C)CN(C1CCN(c2cc(c3cc(F)ccc3)ccc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1cccc(c1)F)Cc1nnc(o1)C
• InChI: InChI=1S/C22H25FN4O/c1-16-24-25-22(28-16)15-26(2)20-9-11-27(12-10-20)21-8-4-6-18(14-21)17-5-3-7-19(23)13-17/h3-8,13-14,20H,9-12,15H2,1-2H3
• InChIKey: IGGJBJCVUIUXGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92730355
• LogD (pH = 7.4): 2.517397
• Log P: 2.800167
• 摩尔折射率: 110.5962 cm^3
• 极化性: 42.211483 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.35
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5