1-(2,4-dimethoxyphenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea

• ChemBase编号: 691373
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1CCC(NC(=O)Nc2c(cc(cc2)OC)OC)CC1)N1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)NC1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H28N4O4/c1-26-15-5-6-16(17(13-15)27-2)21-18(24)20-14-7-11-23(12-8-14)19(25)22-9-3-4-10-22/h5-6,13-14H,3-4,7-12H2,1-2H3,(H2,20,21,24)
• InChIKey: VRWBWCDGYSBUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxyphenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea
• IUPAC传统名: 1-(2,4-dimethoxyphenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]urea
• 别名: N-(2,4-dimethoxyphenyl)-N'-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 12.30543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55904835
• LogD (pH = 7.4): 0.5590436
• Log P: 0.5590487
• 摩尔折射率: 103.1542 cm^3
• 极化性: 38.889687 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.17
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4