3-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methyl-1-(3-phenylphenyl)urea

• ChemBase编号: 453042
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N(CC1CCN(CC1)CCOC)C)Nc1cc(c2ccccc2)ccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Nc1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-25(18-19-11-13-26(14-12-19)15-16-28-2)23(27)24-22-10-6-9-21(17-22)20-7-4-3-5-8-20/h3-10,17,19H,11-16,18H2,1-2H3,(H,24,27)
• InChIKey: ASKFURKYEXBGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methyl-1-(3-phenylphenyl)urea
• IUPAC传统名: 3-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methyl-1-(3-phenylphenyl)urea
• 别名: N'-biphenyl-3-yl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.302663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30665585
• LogD (pH = 7.4): 1.9713739
• Log P: 3.4124196
• 摩尔折射率: 115.8399 cm^3
• 极化性: 45.392555 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7