1-(4-fluoro-3-methoxyphenyl)-3-[(1-methyl-4-phenylpiperidin-4-yl)methyl]urea

• ChemBase编号: 345127
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(Nc1cc(c(cc1)F)OC)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1F)NC(=O)NCC1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C21H26FN3O2/c1-25-12-10-21(11-13-25,16-6-4-3-5-7-16)15-23-20(26)24-17-8-9-18(22)19(14-17)27-2/h3-9,14H,10-13,15H2,1-2H3,(H2,23,24,26)
• InChIKey: ZAYUFKPQYHTVIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.45338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.04951964
• LogD (pH = 7.4): 1.5965937
• Log P: 3.085329
• 摩尔折射率: 105.9362 cm^3
• 极化性: 39.954853 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.87
• LOG S: -5.21
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5