2-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 788592
• 分子式: C18H21ClN2O3S
• 平均质量: 380.88894
• 单一同位素质量: 380.09614122
• SMILES: c1(C(N2CCN(Cc3cscc3)CC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)Cc1ccsc1)C(=O)O)Cl
• InChI: InChI=1S/C18H21ClN2O3S/c1-24-16-3-2-14(19)10-15(16)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: XHXYGBFPZYMUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (5-chloro-2-methoxyphenyl)[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (5-chloro-2-methoxyphenyl)[4-(3-thienylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.277844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8216728
• LogD (pH = 7.4): 0.60410887
• Log P: 0.82727295
• 摩尔折射率: 99.4671 cm^3
• 极化性: 38.705215 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: 2.92
• LOG S: -6.54
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6