2-cyclopentyl-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 542638
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CC2CCCC2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CC1CCCC1
• InChI: InChI=1S/C17H25N3O2/c1-12-18-15(10-16(21)19-12)14-7-4-8-20(11-14)17(22)9-13-5-2-3-6-13/h10,13-14H,2-9,11H2,1H3,(H,18,19,21)
• InChIKey: SSVBATDENJTHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-[1-(cyclopentylacetyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.732749
• LogD (pH = 7.4): 2.7327502
• Log P: 2.7327611
• 摩尔折射率: 85.2524 cm^3
• 极化性: 32.765896 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.49
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3