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

• ChemBase编号: 345690
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: N1(C(CN(CC2CC2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)CC1CC1
• InChI: InChI=1S/C17H24F2N2O/c18-16-4-3-14(9-17(16)19)11-21-7-6-20(10-13-1-2-13)12-15(21)5-8-22/h3-4,9,13,15,22H,1-2,5-8,10-12H2
• InChIKey: NEBPCHVKKHQZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 83.8535 cm^3
• 极化性: 32.127533 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7967684
• LogD (pH = 7.4): 0.8957801
• Log P: 2.257368

Provided by Chembridge

• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -1.57