4-(1-{2-[(propan-2-yl)carbamoyl]ethyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 702452
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1ccc(C2CN(CCC(=O)NC(C)C)CCC2)cc1)O
• Canonical SMILES: CC(NC(=O)CCN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)19-17(21)9-11-20-10-3-4-16(12-20)14-5-7-15(8-6-14)18(22)23/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: NFIZARUXFHOAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[(propan-2-yl)carbamoyl]ethyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-{1-[2-(isopropylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(isopropylamino)-3-oxopropyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9101763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63645065
• LogD (pH = 7.4): -0.6313265
• Log P: -0.62913
• 摩尔折射率: 90.6232 cm^3
• 极化性: 34.837685 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.57
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6