({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 506967
• 分子式: C24H30FN3OS
• 平均质量: 427.5779032
• 单一同位素质量: 427.20936182
• SMILES: n1c(oc(c1CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3OS/c1-18-22(26-24(29-18)23-4-3-15-30-23)17-27(2)16-20-10-13-28(14-11-20)12-9-19-5-7-21(25)8-6-19/h3-8,15,20H,9-14,16-17H2,1-2H3
• InChIKey: PNBNTJMDBMYYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1946839
• LogD (pH = 7.4): 2.02554
• Log P: 4.5827284
• 摩尔折射率: 131.7822 cm^3
• 极化性: 46.92564 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.64
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 8