2-(5-chloro-2-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 642024
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: c1(C(N2CCN(C3CCN(CC3)C)CC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)C1CCN(CC1)C)C(=O)O)Cl
• InChI: InChI=1S/C19H28ClN3O3/c1-21-7-5-15(6-8-21)22-9-11-23(12-10-22)18(19(24)25)16-13-14(20)3-4-17(16)26-2/h3-4,13,15,18H,5-12H2,1-2H3,(H,24,25)
• InChIKey: VIGIPHYMMOVLRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8604646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7717232
• LogD (pH = 7.4): -0.85235035
• Log P: -0.8394294
• 摩尔折射率: 103.1998 cm^3
• 极化性: 40.44564 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -6.03
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5