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

• ChemBase编号: 739462
• 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(c2ccc(C(=O)O)cc2)CCC1)C)C(=O)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H24N2O3/c1-14(23)18-10-19(21(2)11-18)13-22-9-3-4-17(12-22)15-5-7-16(8-6-15)20(24)25/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,24,25)
• InChIKey: ZMBHBGBQGUILTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.914182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015629517
• LogD (pH = 7.4): -0.059378017
• Log P: -0.010873901
• 摩尔折射率: 98.5013 cm^3
• 极化性: 37.21838 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