6-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 367839
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc(nc(c1)O)C)C1CN(CC2=Cc3c(OC2)c(OC)ccc3)CCC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H25N3O3/c1-14-22-18(10-20(25)23-14)17-6-4-8-24(12-17)11-15-9-16-5-3-7-19(26-2)21(16)27-13-15/h3,5,7,9-10,17H,4,6,8,11-13H2,1-2H3,(H,22,23,25)
• InChIKey: KHLSEVZMZOMGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0827272
• LogD (pH = 7.4): 2.7728987
• Log P: 3.2060812
• 摩尔折射率: 105.4579 cm^3
• 极化性: 40.096092 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: 2.05
• LOG S: -2.62
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4