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

• ChemBase编号: 501733
• 分子式: C22H29FN2O2S
• 平均质量: 404.5412632
• 单一同位素质量: 404.1933774
• SMILES: N1(CC(COc2c(CNCCc3ccc(F)cc3)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O2S/c23-20-7-5-18(6-8-20)9-10-24-15-19-3-1-2-4-22(19)27-17-21(26)16-25-11-13-28-14-12-25/h1-8,21,24,26H,9-17H2
• InChIKey: YYRPKDAEJBLUDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1252656
• LogD (pH = 7.4): 0.9004721
• Log P: 3.279228
• 摩尔折射率: 114.6949 cm^3
• 极化性: 44.58832 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: 3.67
• LOG S: -3.72
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10