1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 641494
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(cn(c(c1)C#N)C)CN1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cn(c(c1)C#N)C)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-18-10-13(8-14(18)9-17)11-19-6-3-4-16(12-19,15(20)21)5-7-22-2/h8,10H,3-7,11-12H2,1-2H3,(H,20,21)
• InChIKey: NJDSLPLUNOFCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-cyano-1-methylpyrrol-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1160011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3010991
• LogD (pH = 7.4): -1.3071423
• Log P: -1.3002928
• 摩尔折射率: 83.8651 cm^3
• 极化性: 32.067287 Å^3
• 极化表面积: 78.49 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.24
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6