6-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 782547
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H21N3O3/c1-12-3-4-15-13(2)19(26-17(15)9-12)20(25)23-7-5-14(6-8-23)16-10-18(24)22-11-21-16/h3-4,9-11,14H,5-8H2,1-2H3,(H,21,22,24)
• InChIKey: WQVSKXSRLDPEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 6-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9618511
• LogD (pH = 7.4): 1.9583496
• Log P: 1.961925
• 摩尔折射率: 99.9415 cm^3
• 极化性: 37.884094 Å^3
• 极化表面积: 74.91 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: 1.33
• LOG S: -2.9
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2