[(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(2-phenylethyl)amine

• ChemBase编号: 719223
• 分子式: C28H31FN2O2
• 平均质量: 446.5563432
• 单一同位素质量: 446.23695646
• SMILES: C(=O)(N1CCC(Oc2cc(CN(CCc3ccccc3)C)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)F)CCc1ccccc1
• InChI: InChI=1S/C28H31FN2O2/c1-30(16-13-22-7-3-2-4-8-22)21-23-9-5-12-27(19-23)33-26-14-17-31(18-15-26)28(32)24-10-6-11-25(29)20-24/h2-12,19-20,26H,13-18,21H2,1H3
• InChIKey: ZLIVZFNUFUYBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(2-phenylethyl)amine
• IUPAC传统名: [(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(2-phenylethyl)amine
• 别名: (3-{[1-(3-fluorobenzoyl)-4-piperidinyl]oxy}benzyl)methyl(2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.708358
• LogD (pH = 7.4): 3.1603053
• Log P: 5.0206823
• 摩尔折射率: 131.0407 cm^3
• 极化性: 49.968025 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8