2-[2-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 512705
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1CCCCC1)CN1CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O4/c24-19(23-8-4-1-5-9-23)15-22-12-10-21(11-13-22)14-17-6-2-3-7-18(17)27-16-20(25)26/h2-3,6-7H,1,4-5,8-16H2,(H,25,26)
• InChIKey: WQXMQRRMUYLPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)phenoxyacetic acid
• 别名: [2-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5336666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6450834
• LogD (pH = 7.4): -1.9501327
• Log P: -1.648692
• 摩尔折射率: 103.0408 cm^3
• 极化性: 40.112698 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.83
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7