2-(4-methylphenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid

• ChemBase编号: 328420
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CCC(CC(=O)NC(C(=O)O)c2ccc(cc2)C)CC1)C(C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C(=O)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)21-10-8-15(9-11-21)12-17(22)20-18(19(23)24)16-6-4-14(3)5-7-16/h4-7,13,15,18H,8-12H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: GFVWUMAFZOAOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid
• IUPAC传统名: [2-(1-isopropylpiperidin-4-yl)acetamido](4-methylphenyl)acetic acid
• 别名: {[(1-isopropyl-4-piperidinyl)acetyl]amino}(4-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6835885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16601327
• LogD (pH = 7.4): -0.16482592
• Log P: -0.16237728
• 摩尔折射率: 94.3151 cm^3
• 极化性: 36.703587 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.01
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6