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

• ChemBase编号: 505187
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(c1ccc(CN(CC2CN(CCc3ccc(F)cc3)CCC2)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H31FN2O2/c1-26(16-20-5-9-22(10-6-20)24(28)29-2)17-21-4-3-14-27(18-21)15-13-19-7-11-23(25)12-8-19/h5-12,21H,3-4,13-18H2,1-2H3
• InChIKey: ILINWOZIRZVMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}benzoate
• 别名: methyl 4-{[({1-[2-(4-fluorophenyl)ethyl]-3-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): -0.7817651
• LogD (pH = 7.4): 1.9286495
• Log P: 4.6029196
• 摩尔折射率: 116.3803 cm^3
• 极化性: 44.649765 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