1-(dimethylamino)-3-[4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)phenoxy]propan-2-ol

• ChemBase编号: 499877
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: N1(Cc2ccc(OCC(CN(C)C)O)cc2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: OC(CN(C)C)COc1ccc(cc1)CN1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H33FN2O2/c1-26(2)17-23(28)18-29-24-9-5-21(6-10-24)16-27-13-11-20(12-14-27)15-19-3-7-22(25)8-4-19/h3-10,20,23,28H,11-18H2,1-2H3
• InChIKey: UGRASIXFNMMXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-[4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-[4-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)phenoxy]propan-2-ol
• 别名: 1-(dimethylamino)-3-(4-{[4-(4-fluorobenzyl)-1-piperidinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.080272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.175525
• LogD (pH = 7.4): 1.1616198
• Log P: 4.003741
• 摩尔折射率: 116.6485 cm^3
• 极化性: 45.211353 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 4.44
• LOG S: -3.56
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8