1-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 330296
• 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)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H25N3O3/c1-15-13-16(2)24(20(27)22-15)14-19(26)23-11-9-21(10-12-23,17(3)25)18-7-5-4-6-8-18/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: QOUDDAFCPGUJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-[2-(4-acetyl-4-phenyl-1-piperidinyl)-2-oxoethyl]-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.226349
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2463646
• LogD (pH = 7.4): 1.2463647
• Log P: 1.2463647
• 摩尔折射率: 104.5003 cm^3
• 极化性: 39.47315 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4