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

• ChemBase编号: 818672
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: N1(CC(COc2ccc(cc2)CNCc2cc(SC)ccc2)O)CCCCC1
• Canonical SMILES: CSc1cccc(c1)CNCc1ccc(cc1)OCC(CN1CCCCC1)O
• InChI: InChI=1S/C23H32N2O2S/c1-28-23-7-5-6-20(14-23)16-24-15-19-8-10-22(11-9-19)27-18-21(26)17-25-12-3-2-4-13-25/h5-11,14,21,24,26H,2-4,12-13,15-18H2,1H3
• InChIKey: FLMXCATVUWTSNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.154084
• LogD (pH = 7.4): 1.0129128
• Log P: 3.9652894
• 摩尔折射率: 119.2643 cm^3
• 极化性: 46.861526 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: 3.62
• LOG S: -3.83
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9