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

• ChemBase编号: 647857
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C(CN(CC1)Cc1ccc(F)cc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O/c19-16-7-5-15(6-8-16)13-20-10-11-21(17-3-1-2-4-17)18(14-20)9-12-22/h5-8,17-18,22H,1-4,9-14H2
• InChIKey: BWXOHCBHBPSQFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6104934
• LogD (pH = 7.4): 0.8641839
• Log P: 2.6887908
• 摩尔折射率: 88.1083 cm^3
• 极化性: 34.286976 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -1.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5