5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 754852
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H25N3O3/c1-14-18(20(27)23-16(3)22-14)13-19(26)24-11-9-21(10-12-24,15(2)25)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3,(H,22,23,27)
• InChIKey: BTSYGRPXVYIJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[2-(4-acetyl-4-phenyl-1-piperidinyl)-2-oxoethyl]-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94574463
• LogD (pH = 7.4): 0.9400175
• Log P: 0.9458301
• 摩尔折射率: 103.9369 cm^3
• 极化性: 39.47315 Å^3
• 极化表面积: 78.84 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: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4