(2-methoxy-5-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 602915
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: N1(Cc2cc(c(cc2)OC)CO)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: OCc1cc(ccc1OC)CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C22H29NO3/c1-17-5-8-21(9-6-17)26-16-19-4-3-11-23(14-19)13-18-7-10-22(25-2)20(12-18)15-24/h5-10,12,19,24H,3-4,11,13-16H2,1-2H3
• InChIKey: PRRBQDBONOATIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxy-5-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-methoxy-5-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: [2-methoxy-5-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.675493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8170388
• LogD (pH = 7.4): 2.574899
• Log P: 3.6574116
• 摩尔折射率: 105.6244 cm^3
• 极化性: 41.031414 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.12
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7