methyl 1-{3-[4-({[(4-fluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase编号: 757430
• 分子式: C24H31FN2O4
• 平均质量: 430.5123432
• 单一同位素质量: 430.2267857
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCc2ccc(F)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1ccc(cc1)F)O
• InChI: InChI=1S/C24H31FN2O4/c1-30-24(29)20-10-12-27(13-11-20)16-22(28)17-31-23-8-4-19(5-9-23)15-26-14-18-2-6-21(25)7-3-18/h2-9,20,22,26,28H,10-17H2,1H3
• InChIKey: WBHXUVBMBGNQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[4-({[(4-fluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[4-({[(4-fluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-[3-(4-{[(4-fluorobenzyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5000982
• LogD (pH = 7.4): 0.7922048
• Log P: 2.8484128
• 摩尔折射率: 117.7308 cm^3
• 极化性: 46.060303 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10