1-[3-(3-fluorophenyl)phenyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 391055
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(c2cc(c3cc(F)ccc3)ccc2)CCC(N(Cc2nocc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1cccc(c1)F)Cc1nocc1
• InChI: InChI=1S/C22H24FN3O/c1-25(16-20-10-13-27-24-20)21-8-11-26(12-9-21)22-7-3-5-18(15-22)17-4-2-6-19(23)14-17/h2-7,10,13-15,21H,8-9,11-12,16H2,1H3
• InChIKey: NJBLZDKKPGWQJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9530854
• LogD (pH = 7.4): 3.6464384
• Log P: 4.0685134
• 摩尔折射率: 106.8227 cm^3
• 极化性: 41.329807 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.44
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5