ethyl 4-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 788589
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)[nH]cc(c1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-25-18(24)21-9-7-20(8-10-21)15-5-4-6-22(13-15)17(23)16-11-14(2)12-19-16/h11-12,15,19H,3-10,13H2,1-2H3
• InChIKey: YVCAXRAHTMNQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.318867
• 摩尔折射率: 96.5311 cm^3
• 极化性: 36.73402 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.738888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20718619
• LogD (pH = 7.4): 1.2578744

Provided by Chembridge

• Log P: -0.53
• LOG S: -2.6
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1