3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 353614
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(cn(c(c1)CN1CC(c2cc(C(=O)O)ccc2)CCC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-14(23)18-10-19(21(2)11-18)13-22-8-4-7-17(12-22)15-5-3-6-16(9-15)20(24)25/h3,5-6,9-11,17H,4,7-8,12-13H2,1-2H3,(H,24,25)
• InChIKey: SESDUWCYVWWTNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7730808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.017698657
• LogD (pH = 7.4): -0.06839186
• Log P: -0.014831224
• 摩尔折射率: 98.5013 cm^3
• 极化性: 37.218277 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: 2.37
• LOG S: -3.71
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5