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

• ChemBase编号: 555708
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(cc(nc1C)C1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)O
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H27N3O2/c1-14-22-19(12-21(25)23-14)15-6-8-24(9-7-15)13-18-10-16-4-3-5-17(16)11-20(18)26-2/h10-12,15H,3-9,13H2,1-2H3,(H,22,23,25)
• InChIKey: FHANEVMRGGCHCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.694604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2934945
• LogD (pH = 7.4): 3.085097
• Log P: 4.005736
• 摩尔折射率: 103.9159 cm^3
• 极化性: 39.425575 Å^3
• 极化表面积: 58.48 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: 1.82
• LOG S: -2.32
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4