1-cyclopentyl-5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 730059
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(CC(C(=O)N2CCC(c3cc(ncn3)O)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C20H28N4O3/c25-18-11-17(21-13-22-18)14-7-9-23(10-8-14)20(27)15-5-6-19(26)24(12-15)16-3-1-2-4-16/h11,13-16H,1-10,12H2,(H,21,22,25)
• InChIKey: VCCIRQUKVYOIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2308493
• LogD (pH = 7.4): 1.2308327
• Log P: 1.230853
• 摩尔折射率: 101.2167 cm^3
• 极化性: 38.876057 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.26
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3