1-[(2,3-dimethoxyphenyl)methyl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 620980
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-27-20-12-8-10-17(21(20)28-2)15-23-22(26)24-19-11-5-4-9-18(19)16-25-13-6-3-7-14-25/h4-5,8-12H,3,6-7,13-16H2,1-2H3,(H2,23,24,26)
• InChIKey: SWMZKJYRQGPXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-(2,3-dimethoxybenzyl)-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.083171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5040032
• LogD (pH = 7.4): 2.2682073
• Log P: 3.3019803
• 摩尔折射率: 112.7181 cm^3
• 极化性: 42.81326 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.69
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7