2-(2,4-dimethylphenyl)-2-(4-{[(propan-2-yl)carbamoyl]methyl}piperazin-1-yl)acetic acid

• ChemBase编号: 458842
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(c2c(cc(cc2)C)C)C(=O)O)CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(c1ccc(cc1C)C)C(=O)O)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)20-17(23)12-21-7-9-22(10-8-21)18(19(24)25)16-6-5-14(3)11-15(16)4/h5-6,11,13,18H,7-10,12H2,1-4H3,(H,20,23)(H,24,25)
• InChIKey: CBEQGASWBYXESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethylphenyl)-2-(4-{[(propan-2-yl)carbamoyl]methyl}piperazin-1-yl)acetic acid
• IUPAC传统名: (2,4-dimethylphenyl)({4-[(isopropylcarbamoyl)methyl]piperazin-1-yl})acetic acid
• 别名: (2,4-dimethylphenyl){4-[2-(isopropylamino)-2-oxoethyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.71523714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57143724
• LogD (pH = 7.4): -0.60227334
• Log P: -0.57178026
• 摩尔折射率: 98.534 cm^3
• 极化性: 38.15512 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: 2.63
• LOG S: -6.05
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6