2-(1-cyclopentyl-4-{[4-(difluoromethoxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 388938
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: N1(C(CN(CC1)Cc1ccc(OC(F)F)cc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C19H28F2N2O2/c20-19(21)25-18-7-5-15(6-8-18)13-22-10-11-23(16-3-1-2-4-16)17(14-22)9-12-24/h5-8,16-17,19,24H,1-4,9-14H2
• InChIKey: SUIMOSKQUKCEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[4-(difluoromethoxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[4-(difluoromethoxy)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclopentyl-4-[4-(difluoromethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.007246269
• LogD (pH = 7.4): 1.4687083
• Log P: 3.3151758
• 摩尔折射率: 94.364 cm^3
• 极化性: 36.569557 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: 3.74
• LOG S: -2.04
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6