2-(3-fluoro-5-methylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 457312
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(F)cc(c1)C(N1CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H22FN3O2/c1-14-9-16(11-17(20)10-14)18(19(24)25)23-7-5-22(6-8-23)13-15-3-2-4-21-12-15/h2-4,9-12,18H,5-8,13H2,1H3,(H,24,25)
• InChIKey: DFZOETYVECYBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-5-methylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (3-fluoro-5-methylphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (3-fluoro-5-methylphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.3186929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10465774
• LogD (pH = 7.4): -0.17433186
• Log P: -0.10137563
• 摩尔折射率: 94.194 cm^3
• 极化性: 36.168232 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.89
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5