6-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 600755
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H23N3O2/c1-13-21-18(12-19(24)22-13)15-8-10-23(11-9-15)20(25)17-7-6-14-4-2-3-5-16(14)17/h2-5,12,15,17H,6-11H2,1H3,(H,21,22,24)
• InChIKey: HSPVSRFZWOABJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.211777
• LogD (pH = 7.4): 3.2117782
• Log P: 3.211789
• 摩尔折射率: 96.7655 cm^3
• 极化性: 36.822678 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.89
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2