6-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 503862
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N3CCC(c4nc(nc(c4)O)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O2/c1-13-22-18(9-19(25)23-13)17-2-4-24(5-3-17)20(26)21-10-14-6-15(11-21)8-16(7-14)12-21/h9,14-17H,2-8,10-12H2,1H3,(H,22,23,25)
• InChIKey: WCMADRNSWQVLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(1-adamantylcarbonyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 66.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3883405
• LogD (pH = 7.4): 3.3883789
• Log P: 3.38839
• 摩尔折射率: 99.9747 cm^3
• 极化性: 38.6724 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2