1-(2-{[4-(dimethylamino)piperidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 792602
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CCC(CC1)N(C)C
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCC(CC1)N(C)C
• InChI: InChI=1S/C21H35N3O2S/c1-22(2)19-7-9-23(10-8-19)15-18-5-3-4-6-21(18)26-17-20(25)16-24-11-13-27-14-12-24/h3-6,19-20,25H,7-17H2,1-2H3
• InChIKey: GNVKRYQCLHSBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(dimethylamino)piperidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[4-(dimethylamino)piperidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[4-(dimethylamino)piperidin-1-yl]methyl}phenoxy)-3-thiomorpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3186088
• LogD (pH = 7.4): -1.7121731
• Log P: 1.5332458
• 摩尔折射率: 115.8567 cm^3
• 极化性: 45.436096 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.02
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8