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

• ChemBase编号: 516945
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(C(=O)O)(NC(=O)CCCN1CCCCC1)c1ccc(cc1)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C(=O)O)CCCN1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c1-14-7-9-15(10-8-14)17(18(22)23)19-16(21)6-5-13-20-11-3-2-4-12-20/h7-10,17H,2-6,11-13H2,1H3,(H,19,21)(H,22,23)
• InChIKey: SHSIKLNJPVXGHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6304955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34666464
• LogD (pH = 7.4): -0.3446428
• Log P: -0.34306216
• 摩尔折射率: 89.8717 cm^3
• 极化性: 34.863556 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: 2.69
• LOG S: -3.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7