1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 847873
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)cn(cc1)C(C)(C)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccn(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H28N2O4/c1-17(2,3)20-10-6-14(12-20)15(21)19-9-5-7-18(13-19,16(22)23)8-11-24-4/h6,10,12H,5,7-9,11,13H2,1-4H3,(H,22,23)
• InChIKey: DVNAVYDEQDRIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0141044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5688581
• LogD (pH = 7.4): -1.0861194
• Log P: 2.064807
• 摩尔折射率: 92.4007 cm^3
• 极化性: 35.241688 Å^3
• 极化表面积: 71.77 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: 0.86
• LOG S: -2.39
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6