2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 830509
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CO)CCN(CC2CC2)CC1
• Canonical SMILES: OCc1ccc(cc1)C(C(=O)O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C17H24N2O3/c20-12-14-3-5-15(6-4-14)16(17(21)22)19-9-7-18(8-10-19)11-13-1-2-13/h3-6,13,16,20H,1-2,7-12H2,(H,21,22)
• InChIKey: RUDQPBPMDVGYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC传统名: [4-(cyclopropylmethyl)piperazin-1-yl][4-(hydroxymethyl)phenyl]acetic acid
• 别名: [4-(cyclopropylmethyl)piperazin-1-yl][4-(hydroxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9067318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2690383
• LogD (pH = 7.4): -1.2738327
• Log P: -1.2629902
• 摩尔折射率: 85.2386 cm^3
• 极化性: 33.30108 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.83
• LOG S: -4.2
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6