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

• ChemBase编号: 499685
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H25FN4/c1-16-19-13-17(22)6-7-20(19)24-21(16)15-26-10-4-9-25(11-12-26)14-18-5-2-3-8-23-18/h2-3,5-8,13,24H,4,9-12,14-15H2,1H3
• InChIKey: XLLKHKTYQGXBBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12097638
• LogD (pH = 7.4): 1.8848433
• Log P: 3.0848808
• 摩尔折射率: 103.6713 cm^3
• 极化性: 40.872894 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.18
• LOG S: -1.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4