2-(3-fluoro-4-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 686077
• 分子式: C18H21FN2O3S
• 平均质量: 364.4343432
• 单一同位素质量: 364.12569176
• SMILES: c1(C(N2CCN(Cc3cscc3)CC2)C(=O)O)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(N1CCN(CC1)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C18H21FN2O3S/c1-24-16-3-2-14(10-15(16)19)17(18(22)23)21-7-5-20(6-8-21)11-13-4-9-25-12-13/h2-4,9-10,12,17H,5-8,11H2,1H3,(H,22,23)
• InChIKey: NBDKBRVRWLDVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (3-fluoro-4-methoxyphenyl)[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (3-fluoro-4-methoxyphenyl)[4-(3-thienylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.2866445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33724707
• LogD (pH = 7.4): 0.15367667
• Log P: 0.3447853
• 摩尔折射率: 94.8787 cm^3
• 极化性: 36.520515 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.24
• LOG S: -5.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6