ethyl 2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 410912
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-3-26-20(24)15-17-11-7-8-14-23(17)21(25)19-13-12-18(22(19)2)16-9-5-4-6-10-16/h4-6,9-10,12-13,17H,3,7-8,11,14-15H2,1-2H3
• InChIKey: ZCUBHGPNYDKSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1898572
• LogD (pH = 7.4): 3.1898572
• Log P: 3.1898572
• 摩尔折射率: 101.5904 cm^3
• 极化性: 40.184002 Å^3
• 极化表面积: 51.54 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.8
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6