methyl 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}benzoate

• ChemBase编号: 680373
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(c1ccc(CN(CC2CCN(CCc3cc(F)ccc3)CC2)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H31FN2O2/c1-26(17-20-6-8-22(9-7-20)24(28)29-2)18-21-11-14-27(15-12-21)13-10-19-4-3-5-23(25)16-19/h3-9,16,21H,10-15,17-18H2,1-2H3
• InChIKey: FIAAZJPXOLLSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}benzoate
• 别名: methyl 4-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8863863
• LogD (pH = 7.4): 1.1559672
• Log P: 4.5613627
• 摩尔折射率: 116.4791 cm^3
• 极化性: 44.650158 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8