2-{1-cyclopentyl-4-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 465234
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C19H27FN4O/c20-14-5-6-17-18(11-14)22-19(21-17)13-23-8-9-24(15-3-1-2-4-15)16(12-23)7-10-25/h5-6,11,15-16,25H,1-4,7-10,12-13H2,(H,21,22)
• InChIKey: XKDLUGOTSWOVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 11.083914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2530516
• LogD (pH = 7.4): 0.43206918
• Log P: 2.0482154
• 摩尔折射率: 96.3458 cm^3
• 极化性: 38.60429 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.04
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5