1-{3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 580403
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(CC(COc2cc(CNCCc3ccc(F)cc3)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(COc1cccc(c1)CNCCc1ccc(cc1)F)O
• InChI: InChI=1S/C23H31FN2O3/c24-20-6-4-18(5-7-20)8-11-25-15-19-2-1-3-23(14-19)29-17-22(28)16-26-12-9-21(27)10-13-26/h1-7,14,21-22,25,27-28H,8-13,15-17H2
• InChIKey: BDKPABHMDZNQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045917
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6617815
• LogD (pH = 7.4): -0.9269981
• Log P: 2.2361288
• 摩尔折射率: 113.0591 cm^3
• 极化性: 43.98937 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.11
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 10