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

• ChemBase编号: 541037
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H27N3O3/c1-13-10-14(2)20(17(22)18-13)12-16(21)19-8-4-6-15(11-19)7-5-9-23-3/h10,15H,4-9,11-12H2,1-3H3
• InChIKey: ZXJLXHROVJTEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.225338
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46473426
• LogD (pH = 7.4): 0.46473444
• Log P: 0.46473444
• 摩尔折射率: 90.4668 cm^3
• 极化性: 34.198734 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.05
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6