1-(4-fluoro-3-methoxyphenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea

• ChemBase编号: 851798
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(=O)(Nc1cc(c(cc1)F)OC)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C16H22FN3O3/c1-19(9-10-20-8-4-3-5-15(20)21)16(22)18-12-6-7-13(17)14(11-12)23-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,22)
• InChIKey: HNBVZRQMKHQAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methoxyphenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(4-fluoro-3-methoxyphenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
• 别名: N'-(4-fluoro-3-methoxyphenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.313656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2269039
• LogD (pH = 7.4): 1.2269034
• Log P: 1.2269039
• 摩尔折射率: 85.8573 cm^3
• 极化性: 31.973654 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5