1-[4-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 598037
• 分子式: C26H28F3N3O3
• 平均质量: 487.5140296
• 单一同位素质量: 487.20827643
• SMILES: C(c1cc(CC(=O)N2CCC(Oc3cc(CN(Cc4nocc4)C)ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1nocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O3/c1-31(18-22-10-13-34-30-22)17-20-5-3-7-24(15-20)35-23-8-11-32(12-9-23)25(33)16-19-4-2-6-21(14-19)26(27,28)29/h2-7,10,13-15,23H,8-9,11-12,16-18H2,1H3
• InChIKey: JOCXSRJBXPWAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: (3-isoxazolylmethyl)methyl{3-[(1-{[3-(trifluoromethyl)phenyl]acetyl}-4-piperidinyl)oxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.75364
• LogD (pH = 7.4): 3.8282492
• Log P: 3.8933506
• 摩尔折射率: 127.0142 cm^3
• 极化性: 47.60968 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.8
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8