1-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 580936
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(=O)n(CC(=O)N2C(CCc3cc(O)ccc3)CCCC2)cccn1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C19H23N3O3/c23-17-7-3-5-15(13-17)8-9-16-6-1-2-12-22(16)18(24)14-21-11-4-10-20-19(21)25/h3-5,7,10-11,13,16,23H,1-2,6,8-9,12,14H2
• InChIKey: NUOJKTSMBYQOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7598864
• LogD (pH = 7.4): 1.7562374
• Log P: 1.7599334
• 摩尔折射率: 95.4374 cm^3
• 极化性: 36.326992 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.56
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5