1-(5-fluoro-1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 626777
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(=O)N(CC1)CCN1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCN(C(=O)CC1)CCN1CCCCC1
• InChI: InChI=1S/C21H27FN4O2/c22-17-4-5-18-16(14-17)15-19(23-18)21(28)26-9-6-20(27)25(12-13-26)11-10-24-7-2-1-3-8-24/h4-5,14-15,23H,1-3,6-13H2
• InChIKey: VVWHXCYCQRVTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-[2-(1-piperidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.399349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3548609
• LogD (pH = 7.4): 0.40298134
• Log P: 1.4855945
• 摩尔折射率: 106.7019 cm^3
• 极化性: 41.40327 Å^3
• 极化表面积: 59.65 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: 2.76
• LOG S: -2.75
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4