1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 585327
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c1(cn(c(c1)CN1CC(C(=O)O)(CCC1)CC)C)C(=O)C
• Canonical SMILES: CCC1(CCCN(C1)Cc1cc(cn1C)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H24N2O3/c1-4-16(15(20)21)6-5-7-18(11-16)10-14-8-13(12(2)19)9-17(14)3/h8-9H,4-7,10-11H2,1-3H3,(H,20,21)
• InChIKey: INCCEERAOZZIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3966155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7988869
• LogD (pH = 7.4): -0.83277154
• Log P: -0.79801726
• 摩尔折射率: 81.8664 cm^3
• 极化性: 31.425362 Å^3
• 极化表面积: 62.54 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.55
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5