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

• ChemBase编号: 538927
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(CO)CCCC1)CCCNC(=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c20-12-15-4-1-2-10-19(15)11-3-9-18-16(21)13-5-7-14(8-6-13)17(22)23/h5-8,15,20H,1-4,9-12H2,(H,18,21)(H,22,23)
• InChIKey: NSTAWGFFQDLIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}carbamoyl)benzoic acid
• IUPAC传统名: 4-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}carbamoyl)benzoic acid
• 别名: 4-[({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)carbonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7139208
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7318304
• LogD (pH = 7.4): -1.7343508
• Log P: -1.7280743
• 摩尔折射率: 88.2783 cm^3
• 极化性: 33.502945 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.48
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7