2-(4-chlorophenyl)-2-[4-(piperidin-1-yl)butanamido]acetic acid

• ChemBase编号: 613566
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(C(=O)O)(NC(=O)CCCN1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)C(=O)O)CCCN1CCCCC1
• InChI: InChI=1S/C17H23ClN2O3/c18-14-8-6-13(7-9-14)16(17(22)23)19-15(21)5-4-12-20-10-2-1-3-11-20/h6-9,16H,1-5,10-12H2,(H,19,21)(H,22,23)
• InChIKey: JIINTEDCTKZUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-[4-(piperidin-1-yl)butanamido]acetic acid
• IUPAC传统名: (4-chlorophenyl)[4-(piperidin-1-yl)butanamido]acetic acid
• 别名: (4-chlorophenyl){[4-(1-piperidinyl)butanoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.382629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25408086
• LogD (pH = 7.4): -0.25412908
• Log P: -0.25228602
• 摩尔折射率: 89.6353 cm^3
• 极化性: 34.990314 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7