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

• ChemBase编号: 780774
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(CC(COc2c(CNCCc3ccc(F)cc3)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1ccc(cc1)F
• InChI: InChI=1S/C23H31FN2O2/c24-21-10-8-19(9-11-21)12-13-25-16-20-6-2-3-7-23(20)28-18-22(27)17-26-14-4-1-5-15-26/h2-3,6-11,22,25,27H,1,4-5,12-18H2
• InChIKey: VEMQUDKAVVNAOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4412522
• LogD (pH = 7.4): 0.5275436
• Log P: 3.7684352
• 摩尔折射率: 111.4768 cm^3
• 极化性: 43.368336 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -3.68
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10