5-fluoro-3-[(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-1H-indole

• ChemBase编号: 361947
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1nc(cn1CC1CCN(Cc2c3c([nH]c2)ccc(c3)F)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)Cc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C19H24FN5O/c1-26-13-17-12-25(23-22-17)10-14-4-6-24(7-5-14)11-15-9-21-19-3-2-16(20)8-18(15)19/h2-3,8-9,12,14,21H,4-7,10-11,13H2,1H3
• InChIKey: LRAZOAGWJOYWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-[(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-1H-indole
• IUPAC传统名: 5-fluoro-3-[(4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-1H-indole
• 别名: 5-fluoro-3-[(4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.04557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64522105
• LogD (pH = 7.4): 1.0361956
• Log P: 2.4308226
• 摩尔折射率: 110.5479 cm^3
• 极化性: 38.68172 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.52
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6