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

• ChemBase编号: 699832
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C22H30FN3O/c1-16-19-13-18(23)8-9-20(19)24(2)21(16)22(27)26-12-6-7-17(15-26)14-25-10-4-3-5-11-25/h8-9,13,17H,3-7,10-12,14-15H2,1-2H3
• InChIKey: ASXCUNAXIZIILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-2-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-1,3-dimethyl-2-[3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]indole
• 别名: 5-fluoro-1,3-dimethyl-2-{[3-(1-piperidinylmethyl)-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): 0.13170356
• LogD (pH = 7.4): 1.2994668
• Log P: 3.5491304
• 摩尔折射率: 108.3604 cm^3
• 极化性: 41.871437 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3