1-[2-hydroxy-3-(3-{[methyl(thian-4-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 673266
• 分子式: C21H34N2O3S
• 平均质量: 394.57126
• 单一同位素质量: 394.22901396
• SMILES: N1(CC(COc2cc(CN(C3CCSCC3)C)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN(C1CCSCC1)C
• InChI: InChI=1S/C21H34N2O3S/c1-22(18-7-11-27-12-8-18)14-17-3-2-4-21(13-17)26-16-20(25)15-23-9-5-19(24)6-10-23/h2-4,13,18-20,24-25H,5-12,14-16H2,1H3
• InChIKey: KBFYXROIEZTAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(3-{[methyl(thian-4-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(3-{[methyl(thian-4-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(3-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7388406
• LogD (pH = 7.4): -1.5912772
• Log P: 1.3160007
• 摩尔折射率: 113.2229 cm^3
• 极化性: 44.52001 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 2.09
• LOG S: -2.85
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8