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

• ChemBase编号: 594910
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C18H22FN5/c1-12-20-18(22-21-12)13-5-7-24(8-6-13)11-16-10-14-9-15(19)3-4-17(14)23(16)2/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,20,21,22)
• InChIKey: XNIJGAQZSUTCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.646247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.076193124
• LogD (pH = 7.4): 1.8653007
• Log P: 2.8849826
• 摩尔折射率: 94.4006 cm^3
• 极化性: 35.985176 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3