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

• ChemBase编号: 770966
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: c1(C(N2CCN(CC(=O)NC(C)C)CC2)C(=O)O)c(cc(cc1)C)F
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(c1ccc(cc1F)C)C(=O)O)C
• InChI: InChI=1S/C18H26FN3O3/c1-12(2)20-16(23)11-21-6-8-22(9-7-21)17(18(24)25)14-5-4-13(3)10-15(14)19/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: OVBFJTOEPFLICV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.816467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5616247
• LogD (pH = 7.4): -1.3111284
• Log P: -0.55196226
• 摩尔折射率: 93.7092 cm^3
• 极化性: 36.087524 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: 2.23
• LOG S: -5.74
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6