1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}piperidin-4-ol

• ChemBase编号: 509480
• 分子式: C21H35N3O3S
• 平均质量: 409.5859
• 单一同位素质量: 409.239913
• SMILES: N1(CCC(CC1)O)CCNCc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCN1CCC(CC1)O
• InChI: InChI=1S/C21H35N3O3S/c25-19-5-8-23(9-6-19)10-7-22-15-18-3-1-2-4-21(18)27-17-20(26)16-24-11-13-28-14-12-24/h1-4,19-20,22,25-26H,5-17H2
• InChIKey: HMNJTSRVCNLZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}piperidin-4-ol
• IUPAC传统名: 1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}piperidin-4-ol
• 别名: 1-[2-({2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}amino)ethyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045793
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.456841
• LogD (pH = 7.4): -1.5744014
• Log P: 0.46009585
• 摩尔折射率: 116.8543 cm^3
• 极化性: 46.047817 Å^3
• 极化表面积: 68.2 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: 6
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.16
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 10