6-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 759983
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1c(nc[nH]c1=O)C1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H24N4O2/c25-19-13-18(21-14-22-19)15-7-11-24(12-8-15)20(26)16-3-5-17(6-4-16)23-9-1-2-10-23/h3-6,13-15H,1-2,7-12H2,(H,21,22,25)
• InChIKey: XYSHEVYVFHUMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-[1-(4-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3641064
• LogD (pH = 7.4): 1.3661525
• Log P: 1.369799
• 摩尔折射率: 103.1101 cm^3
• 极化性: 37.753384 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.53
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3