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

• ChemBase编号: 636927
• 分子式: C21H35N3O3S
• 平均质量: 409.5859
• 单一同位素质量: 409.239913
• SMILES: N1(CCC(NCc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CC1)C
• Canonical SMILES: COc1cc(CNC2CCN(CC2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H35N3O3S/c1-23-7-5-18(6-8-23)22-14-17-3-4-20(21(13-17)26-2)27-16-19(25)15-24-9-11-28-12-10-24/h3-4,13,18-19,22,25H,5-12,14-16H2,1-2H3
• InChIKey: HSQVWTYCTREALL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.344884
• LogD (pH = 7.4): -2.218044
• Log P: 0.9925266
• 摩尔折射率: 117.0252 cm^3
• 极化性: 46.10538 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.41
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8