1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 762527
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: O1c2c(C=C(CN3CCC(c4ncc(cc4)C)(CC3)O)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-6-7-20(23-13-16)22(25)8-10-24(11-9-22)14-17-12-18-4-3-5-19(26-2)21(18)27-15-17/h3-7,12-13,25H,8-11,14-15H2,1-2H3
• InChIKey: QHRHCISMBWAWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05785577
• LogD (pH = 7.4): 1.7958859
• Log P: 2.3382835
• 摩尔折射率: 106.3799 cm^3
• 极化性: 41.074852 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.63
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4