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

• ChemBase编号: 836356
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(N2CCN(CC3CC3)CC2)C(=O)O)c2c(ccc1OCC)cccc2
• Canonical SMILES: CCOc1ccc2c(c1C(N1CCN(CC1)CC1CC1)C(=O)O)cccc2
• InChI: InChI=1S/C22H28N2O3/c1-2-27-19-10-9-17-5-3-4-6-18(17)20(19)21(22(25)26)24-13-11-23(12-14-24)15-16-7-8-16/h3-6,9-10,16,21H,2,7-8,11-15H2,1H3,(H,25,26)
• InChIKey: GVWLHBULASBXMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9278584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68693155
• LogD (pH = 7.4): 0.6836572
• Log P: 0.6933385
• 摩尔折射率: 106.0847 cm^3
• 极化性: 42.72166 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: 3.69
• LOG S: -7.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7