5-fluoro-1,3-dimethyl-2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 623883
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26FN3O2/c1-14-17-13-16(22)5-6-18(17)23(2)19(14)21(27)25-11-7-15(8-12-25)20(26)24-9-3-4-10-24/h5-6,13,15H,3-4,7-12H2,1-2H3
• InChIKey: DVGUJNKTVFIBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-1,3-dimethyl-2-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]indole
• 别名: 5-fluoro-1,3-dimethyl-2-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2891178
• LogD (pH = 7.4): 2.2891183
• Log P: 2.2891183
• 摩尔折射率: 103.5866 cm^3
• 极化性: 39.718906 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.13
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2