2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 607043
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(ccc2)CCN)CCCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H25FN4/c22-17-7-8-18-19(13-17)25-21(24-18)20-6-1-2-11-26(20)14-16-5-3-4-15(12-16)9-10-23/h3-5,7-8,12-13,20H,1-2,6,9-11,14,23H2,(H,24,25)
• InChIKey: MGPYKAKRFDDYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.48604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2835069
• LogD (pH = 7.4): 1.0183572
• Log P: 3.484715
• 摩尔折射率: 102.7829 cm^3
• 极化性: 40.88502 Å^3
• 极化表面积: 57.94 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: 2
• Log P: 3.15
• LOG S: -3.45
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5