5-fluoro-1-methyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indole

• ChemBase编号: 672966
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H25FN4/c1-24-20(13-18-12-19(22)5-6-21(18)24)16-26-9-3-8-25(10-11-26)15-17-4-2-7-23-14-17/h2,4-7,12-14H,3,8-11,15-16H2,1H3
• InChIKey: ODVBRQDWUCXEDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4191802
• LogD (pH = 7.4): 1.3271897
• Log P: 2.7136638
• 摩尔折射率: 104.049 cm^3
• 极化性: 40.86869 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.27
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4