4-{1-[(cyclopropylcarbamoyl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 824765
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H22N2O3/c20-16(18-15-7-8-15)11-19-9-1-2-14(10-19)12-3-5-13(6-4-12)17(21)22/h3-6,14-15H,1-2,7-11H2,(H,18,20)(H,21,22)
• InChIKey: QUHQBYYTCRIKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(cyclopropylcarbamoyl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(cyclopropylcarbamoyl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9010568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1375748
• LogD (pH = 7.4): -1.232576
• Log P: -1.1347306
• 摩尔折射率: 83.9676 cm^3
• 极化性: 32.27484 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: 2.28
• LOG S: -3.35
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5