3-(5-methoxy-2-methylphenyl)-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 663804
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C(=O)(Nc1cc(ccc1C)OC)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(OC)ccc1C)C1CCN(CC1)C
• InChI: InChI=1S/C18H29N3O3/c1-14-5-6-16(24-4)13-17(14)19-18(22)21(11-12-23-3)15-7-9-20(2)10-8-15/h5-6,13,15H,7-12H2,1-4H3,(H,19,22)
• InChIKey: YQYUXIDMNPRLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methoxy-2-methylphenyl)-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 3-(5-methoxy-2-methylphenyl)-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea
• 别名: N-(2-methoxyethyl)-N'-(5-methoxy-2-methylphenyl)-N-(1-methylpiperidin-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.09892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1606146
• LogD (pH = 7.4): 0.6003681
• Log P: 1.6603435
• 摩尔折射率: 97.3901 cm^3
• 极化性: 36.85028 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.75
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6