5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 772868
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)c(=O)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c1-23-12-2-4-13(5-3-12)24-14-6-8-20(9-7-14)17(22)15-10-18-11-19-16(15)21/h2-5,10-11,14H,6-9H2,1H3,(H,18,19,21)
• InChIKey: WSWCMJNEXSDORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1643216
• LogD (pH = 7.4): 0.15768844
• Log P: 0.16440989
• 摩尔折射率: 86.9965 cm^3
• 极化性: 33.427795 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.81
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4