5-fluoro-1-methyl-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 778241
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C21H28FN3O/c1-23-19-8-7-17(22)14-16(19)15-20(23)21(26)25-12-3-2-6-18(25)9-13-24-10-4-5-11-24/h7-8,14-15,18H,2-6,9-13H2,1H3
• InChIKey: UIQUMSFJVAGRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-fluoro-1-methyl-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}indole
• 别名: 5-fluoro-1-methyl-2-({2-[2-(1-pyrrolidinyl)ethyl]-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): -0.3116546
• LogD (pH = 7.4): 1.0358454
• Log P: 3.0509143
• 摩尔折射率: 103.2446 cm^3
• 极化性: 40.10639 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4