6-{1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 593094
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2c(cc3c(c2)CCC3)OCC)CCC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C22H29N3O2/c1-3-27-21-11-17-7-4-6-16(17)10-19(21)14-25-9-5-8-18(13-25)20-12-22(26)24-15(2)23-20/h10-12,18H,3-9,13-14H2,1-2H3,(H,23,24,26)
• InChIKey: XDAJISGEEUKCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.67311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8807976
• LogD (pH = 7.4): 3.6696522
• Log P: 4.5014596
• 摩尔折射率: 108.5105 cm^3
• 极化性: 41.26729 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.23
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5