ethyl 4-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 431883
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H32N4O4/c1-5-29-21(28)24-11-9-23(10-12-24)17-7-6-8-25(13-17)20(27)18-14(2)19(16(4)26)22-15(18)3/h17,22H,5-13H2,1-4H3
• InChIKey: MECKMCZPRGOERU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.468528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56072825
• LogD (pH = 7.4): 1.0637949
• Log P: 1.0760758
• 摩尔折射率: 112.0836 cm^3
• 极化性: 42.253624 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.09
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 3