3-(1-cyclopentanecarbonylpiperidin-4-yl)-1-[3-(2-methoxyethoxy)phenyl]urea

• ChemBase编号: 702347
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)C2CCCC2)CCC(NC(=O)Nc2cc(OCCOC)ccc2)CC1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)NC1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H31N3O4/c1-27-13-14-28-19-8-4-7-18(15-19)23-21(26)22-17-9-11-24(12-10-17)20(25)16-5-2-3-6-16/h4,7-8,15-17H,2-3,5-6,9-14H2,1H3,(H2,22,23,26)
• InChIKey: VOFZZEMIGBKQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentanecarbonylpiperidin-4-yl)-1-[3-(2-methoxyethoxy)phenyl]urea
• IUPAC传统名: 3-(1-cyclopentanecarbonylpiperidin-4-yl)-1-[3-(2-methoxyethoxy)phenyl]urea
• 别名: N-[1-(cyclopentylcarbonyl)piperidin-4-yl]-N'-[3-(2-methoxyethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.136202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8190732
• LogD (pH = 7.4): 1.8190732
• Log P: 1.8190739
• 摩尔折射率: 108.3246 cm^3
• 极化性: 41.424644 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7