2-[4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 473670
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)CC1CC1
• InChI: InChI=1S/C20H32N2O2/c1-15-16(2)20(24-3)7-6-18(15)13-22-10-9-21(12-17-4-5-17)14-19(22)8-11-23/h6-7,17,19,23H,4-5,8-14H2,1-3H3
• InChIKey: CCYGGZAWASCWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(cyclopropylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3330456
• LogD (pH = 7.4): 1.2868476
• Log P: 2.8411357
• 摩尔折射率: 99.9663 cm^3
• 极化性: 38.8534 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -1.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6