3-{[3-(3-hydroxypiperidin-1-yl)propyl]carbamoyl}benzoic acid

• ChemBase编号: 666279
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c19-14-6-2-8-18(11-14)9-3-7-17-15(20)12-4-1-5-13(10-12)16(21)22/h1,4-5,10,14,19H,2-3,6-9,11H2,(H,17,20)(H,21,22)
• InChIKey: ZJDIDGFOODAZBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.862783
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1768491
• LogD (pH = 7.4): -2.1847548
• Log P: -2.171707
• 摩尔折射率: 83.6773 cm^3
• 极化性: 31.668224 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.29
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6