4-{1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 343096
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: C1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21NO4/c19-11-17(7-8-17)16(22)18-9-1-2-14(10-18)12-3-5-13(6-4-12)15(20)21/h3-6,14,19H,1-2,7-11H2,(H,20,21)
• InChIKey: SAJDIZQONYEFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[1-(hydroxymethyl)cyclopropanecarbonyl]piperidin-3-yl}benzoic acid
• 别名: 4-(1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.033803627
• LogD (pH = 7.4): -1.6404027
• Log P: 1.478829
• 摩尔折射率: 81.899 cm^3
• 极化性: 31.464262 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.56
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4