1-[(2-methoxyphenyl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 730591
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(NC(=O)NCc2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1CNC(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H27N3O3/c1-16-10-12-25(13-11-16)21(26)17-7-5-8-19(14-17)24-22(27)23-15-18-6-3-4-9-20(18)28-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,23,24,27)
• InChIKey: KFOKIQJWDIOJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• 别名: N-(2-methoxybenzyl)-N'-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.185764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.103266
• LogD (pH = 7.4): 3.1032655
• Log P: 3.1032662
• 摩尔折射率: 111.1326 cm^3
• 极化性: 41.603645 Å^3
• 极化表面积: 70.67 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: 2.86
• LOG S: -4.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5