3-[3-(2-methoxyphenyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 681801
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(C1CCN(CC1)C)C)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H27N3O2/c1-23-13-11-18(12-14-23)24(2)21(25)22-17-8-6-7-16(15-17)19-9-4-5-10-20(19)26-3/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)
• InChIKey: LNOPNUNJCDLAAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.053947058
• LogD (pH = 7.4): 1.6929786
• Log P: 2.841123
• 摩尔折射率: 106.4416 cm^3
• 极化性: 41.687077 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.34
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4