3-(2-chloro-3-methoxyphenyl)-1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 454420
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: C(=O)(Nc1c(c(OC)ccc1)Cl)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1Cl)OC)C1CCN(CC1)C
• InChI: InChI=1S/C17H26ClN3O3/c1-20-9-7-13(8-10-20)21(11-12-23-2)17(22)19-14-5-4-6-15(24-3)16(14)18/h4-6,13H,7-12H2,1-3H3,(H,19,22)
• InChIKey: CRCSUKGHTKEKFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.867842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0699891
• LogD (pH = 7.4): 0.69098103
• Log P: 1.7509668
• 摩尔折射率: 97.1537 cm^3
• 极化性: 37.012104 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: -3.9
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6