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

• ChemBase编号: 395335
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CN(CC2CC2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)CC1CC1
• InChI: InChI=1S/C19H30N2O2/c1-15-11-17(5-6-19(15)23-2)13-21-9-8-20(12-16-3-4-16)14-18(21)7-10-22/h5-6,11,16,18,22H,3-4,7-10,12-14H2,1-2H3
• InChIKey: MVKDYMTZSCHEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(cyclopropylmethyl)-1-(4-methoxy-3-methylbenzyl)-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): -0.8232481
• LogD (pH = 7.4): 0.8133203
• Log P: 2.3277144
• 摩尔折射率: 94.9251 cm^3
• 极化性: 37.087437 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: 3.33
• LOG S: -1.42
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6