ethyl 3,5-dimethyl-4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 531056
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)NC1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C24H33N3O3/c1-4-30-24(29)22-17(2)21(18(3)25-22)23(28)26-20-13-9-15-27(16-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,20,25H,4,8-9,12-16H2,1-3H3,(H,26,28)
• InChIKey: QFCKPRYZSNQQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-({[1-(3-phenylpropyl)-3-piperidinyl]amino}carbonyl)-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.220933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1908052
• LogD (pH = 7.4): 2.9427505
• Log P: 3.9293768
• 摩尔折射率: 120.8331 cm^3
• 极化性: 45.717216 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.64
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7