{2-[4-(5-fluoro-1H-indole-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine

• ChemBase编号: 338224
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(C(=O)N2CC(OCC2)CCN(C)C)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H22FN3O2/c1-20(2)6-5-14-11-21(7-8-23-14)17(22)16-10-12-9-13(18)3-4-15(12)19-16/h3-4,9-10,14,19H,5-8,11H2,1-2H3
• InChIKey: LSHSTGGGVXOBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(5-fluoro-1H-indole-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[4-(5-fluoro-1H-indole-2-carbonyl)morpholin-2-yl]ethyl}dimethylamine
• 别名: (2-{4-[(5-fluoro-1H-indol-2-yl)carbonyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 12.395178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9092171
• LogD (pH = 7.4): -0.38216096
• Log P: 1.3525742
• 摩尔折射率: 87.7394 cm^3
• 极化性: 34.246113 Å^3
• 极化表面积: 48.57 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: 1.85
• LOG S: -3.12
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3