1-[4-(3-methoxyphenyl)phenyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea

• ChemBase编号: 445217
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC(NC(=O)Nc2ccc(c3cc(OC)ccc3)cc2)C1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C20H23N3O3/c1-23-13-17(10-11-19(23)24)22-20(25)21-16-8-6-14(7-9-16)15-4-3-5-18(12-15)26-2/h3-9,12,17H,10-11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: DXYBGFDAUXUSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)phenyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
• IUPAC传统名: 1-[4-(3-methoxyphenyl)phenyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
• 别名: N-(3'-methoxybiphenyl-4-yl)-N'-(1-methyl-6-oxopiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.501812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1229496
• LogD (pH = 7.4): 2.1229494
• Log P: 2.1229496
• 摩尔折射率: 100.9496 cm^3
• 极化性: 39.490158 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.55
• LOG S: -3.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4