1-cyclopentyl-4-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase编号: 548749
• 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)CCN1CC(CN(CC1)C1CCCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCCC1)CCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C19H27FN4O/c20-14-5-6-17-18(11-14)22-19(21-17)7-8-23-9-10-24(13-16(25)12-23)15-3-1-2-4-15/h5-6,11,15-16,25H,1-4,7-10,12-13H2,(H,21,22)
• InChIKey: MELPGZPGCKVPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-cyclopentyl-4-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-1,4-diazepan-6-ol
• 别名: 1-cyclopentyl-4-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.034723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8143855
• LogD (pH = 7.4): -0.12884855
• Log P: 2.2252684
• 摩尔折射率: 96.1798 cm^3
• 极化性: 38.52602 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.96
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4