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

• ChemBase编号: 364509
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CCN(CC2CC2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C17H24N2O3/c20-17(21)13-22-16-4-2-1-3-15(16)12-19-9-7-18(8-10-19)11-14-5-6-14/h1-4,14H,5-13H2,(H,20,21)
• InChIKey: XEGNCGFBFMQHGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.561819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8711834
• LogD (pH = 7.4): -0.88278633
• Log P: -0.8687663
• 摩尔折射率: 85.1406 cm^3
• 极化性: 33.364403 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7