4,6-dimethyl-1-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 839523
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-15-11-16(2)24(21(27)22-15)14-20(26)23-10-6-9-18(13-23)19(25)12-17-7-4-3-5-8-17/h3-5,7-8,11,18H,6,9-10,12-14H2,1-2H3
• InChIKey: YUARNXLUUZKPSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.335393
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5467936
• LogD (pH = 7.4): 1.5467937
• Log P: 1.5467937
• 摩尔折射率: 104.4722 cm^3
• 极化性: 39.47411 Å^3
• 极化表面积: 70.05 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: 0
• Log P: 1.22
• LOG S: -2.92
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5