4-{[5-(1-acetamidoethyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid

• ChemBase编号: 381210
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(=CCCN(C1)Cc1ccc(C(=O)O)cc1)C(NC(=O)C)C
• Canonical SMILES: CC(=O)NC(C1=CCCN(C1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H22N2O3/c1-12(18-13(2)20)16-4-3-9-19(11-16)10-14-5-7-15(8-6-14)17(21)22/h4-8,12H,3,9-11H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: BWCBLVJAYFPAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-acetamidoethyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[3-(1-acetamidoethyl)-5,6-dihydro-2H-pyridin-1-yl]methyl}benzoic acid
• 别名: 4-{[5-[1-(acetylamino)ethyl]-3,6-dihydropyridin-1(2H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.661523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4204516
• LogD (pH = 7.4): -1.4420753
• Log P: -1.4176698
• 摩尔折射率: 86.5383 cm^3
• 极化性: 32.829376 Å^3
• 极化表面积: 69.64 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: 2
• Log P: -1.11
• LOG S: -1.76
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5