ethyl 3,5-dimethyl-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate

• ChemBase编号: 356075
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H34N4O3/c1-4-32-25(31)23-18(2)22(19(3)26-23)24(30)29-12-8-11-21(17-29)28-15-13-27(14-16-28)20-9-6-5-7-10-20/h5-7,9-10,21,26H,4,8,11-17H2,1-3H3
• InChIKey: YAMDQTSYSDNHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.1790905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4973365
• LogD (pH = 7.4): 3.1653945
• Log P: 3.56684
• 摩尔折射率: 128.3098 cm^3
• 极化性: 48.049854 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.76
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4