2-[4-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 608779
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(CC(Nc2cc(c(cc2)C)C)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N2O2/c1-17-5-8-20(14-18(17)2)23-21-4-3-11-24(16-21)15-19-6-9-22(10-7-19)26-13-12-25/h5-10,14,21,23,25H,3-4,11-13,15-16H2,1-2H3
• InChIKey: WUFMTWXCAYBSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[4-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7833552
• LogD (pH = 7.4): 2.4779022
• Log P: 3.8337755
• 摩尔折射率: 108.9326 cm^3
• 极化性: 41.431496 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.17
• LOG S: -4.2
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7