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

• ChemBase编号: 456002
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)NC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-13-6-4-5-7-15(13)17(20(2)3)18(24)19-14-8-10-21(11-9-14)12-16(22)23/h4-7,14,17H,8-12H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: UJGIFLMGUPAXJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4107627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.580496
• LogD (pH = 7.4): -1.9911005
• Log P: -1.805413
• 摩尔折射率: 93.7264 cm^3
• 极化性: 36.392292 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.69
• LOG S: -5.14
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6