(3-cyclopentylpropyl)[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 694628
• 分子式: C17H24FN3
• 平均质量: 289.3909632
• 单一同位素质量: 289.195426
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CCCC1CCCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CCCC1CCCC1
• InChI: InChI=1S/C17H24FN3/c1-21(10-4-7-13-5-2-3-6-13)12-17-19-15-9-8-14(18)11-16(15)20-17/h8-9,11,13H,2-7,10,12H2,1H3,(H,19,20)
• InChIKey: UMMXDKKDLQKUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-cyclopentylpropyl)[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: (3-cyclopentylpropyl)[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: (3-cyclopentylpropyl)[(6-fluoro-1H-benzimidazol-2-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 11.080894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4439214
• LogD (pH = 7.4): 3.202481
• Log P: 3.8976674
• 摩尔折射率: 83.4776 cm^3
• 极化性: 33.51497 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.77
• LOG S: -3.82
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6