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

• ChemBase编号: 861364
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(c([nH]c1C)C(=O)NC1CN(CCc2ccccc2)CCC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-4-29-23(28)20-16(2)21(24-17(20)3)22(27)25-19-11-8-13-26(15-19)14-12-18-9-6-5-7-10-18/h5-7,9-10,19,24H,4,8,11-15H2,1-3H3,(H,25,27)
• InChIKey: IXGNFLIAOPIOSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.127992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8831024
• LogD (pH = 7.4): 2.6536286
• Log P: 3.6180584
• 摩尔折射率: 116.2321 cm^3
• 极化性: 43.875626 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.52
• LOG S: -6.3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6