3-({[2-(3,4-dimethylphenoxy)ethyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 471920
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: C1(O)(CNCCC1)CNCCOc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)OCCNCC1(O)CCCNC1
• InChI: InChI=1S/C16H26N2O2/c1-13-4-5-15(10-14(13)2)20-9-8-18-12-16(19)6-3-7-17-11-16/h4-5,10,17-19H,3,6-9,11-12H2,1-2H3
• InChIKey: DTTXRRYGPDNSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3,4-dimethylphenoxy)ethyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({[2-(3,4-dimethylphenoxy)ethyl]amino}methyl)piperidin-3-ol
• 别名: 3-({[2-(3,4-dimethylphenoxy)ethyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.059432
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4742942
• LogD (pH = 7.4): -1.0606883
• Log P: 1.8128418
• 摩尔折射率: 81.4455 cm^3
• 极化性: 32.21325 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -1.75
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6