4,6-dimethyl-1-{2-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 537784
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-15-6-8-19(9-7-15)27-14-18-5-4-10-23(12-18)20(25)13-24-17(3)11-16(2)22-21(24)26/h6-9,11,18H,4-5,10,12-14H2,1-3H3
• InChIKey: PVTUVXRKMPOSLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.224503
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8216002
• LogD (pH = 7.4): 1.8216003
• Log P: 1.8216003
• 摩尔折射率: 105.7159 cm^3
• 极化性: 40.00093 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5