2-(4-fluoro-3-methylphenyl)-2-(4-{[(propan-2-yl)carbamoyl]methyl}piperazin-1-yl)acetic acid

• ChemBase编号: 492526
• 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)cc(c(cc1)F)C
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(c1ccc(c(c1)C)F)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)14-4-5-15(19)13(3)10-14/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: BHRNPEVVDYFSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-(4-{[(propan-2-yl)carbamoyl]methyl}piperazin-1-yl)acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)({4-[(isopropylcarbamoyl)methyl]piperazin-1-yl})acetic acid
• 别名: (4-fluoro-3-methylphenyl){4-[2-(isopropylamino)-2-oxoethyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.038950067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9077074
• LogD (pH = 7.4): -1.0650688
• Log P: -0.9075915
• 摩尔折射率: 93.7092 cm^3
• 极化性: 36.089123 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: 1.26
• LOG S: -4.91
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6