6-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 676008
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(cc(nc1C)C1CCN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)O
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H25N3O3/c1-14-22-19(11-21(25)23-14)16-5-7-24(8-6-16)12-15-9-17-10-18(26-2)3-4-20(17)27-13-15/h3-4,9-11,16H,5-8,12-13H2,1-2H3,(H,22,23,25)
• InChIKey: MXRLWZINKKSKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.694067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57408446
• LogD (pH = 7.4): 2.3501856
• Log P: 3.0601416
• 摩尔折射率: 105.6119 cm^3
• 极化性: 40.094074 Å^3
• 极化表面积: 67.71 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.4
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4