1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 696534
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(c2cnccc2)(CCN(Cc2cc(c(cc2)OC)COC)CC1)O
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H26N2O3/c1-24-15-17-12-16(5-6-19(17)25-2)14-22-10-7-20(23,8-11-22)18-4-3-9-21-13-18/h3-6,9,12-13,23H,7-8,10-11,14-15H2,1-2H3
• InChIKey: YJGHESKBLBRNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.7872305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0883312
• LogD (pH = 7.4): 0.69677055
• Log P: 1.3813771
• 摩尔折射率: 98.7006 cm^3
• 极化性: 38.367294 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.03
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6