2-[4-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 529148
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(C(CN(CC2CC2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C17H25FN2O/c18-16-5-3-15(4-6-16)12-20-9-8-19(11-14-1-2-14)13-17(20)7-10-21/h3-6,14,17,21H,1-2,7-13H2
• InChIKey: DIOQMAIWMDFAQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99182254
• LogD (pH = 7.4): 0.6731387
• Log P: 2.1146662
• 摩尔折射率: 83.6371 cm^3
• 极化性: 32.445625 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -1.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6