7-fluoro-2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-3-methyl-1H-indole

• ChemBase编号: 664196
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C22H23FN2O2/c1-14-17-9-6-10-18(23)21(17)24-20(14)22(26)25-12-4-3-11-19(25)15-7-5-8-16(13-15)27-2/h5-10,13,19,24H,3-4,11-12H2,1-2H3
• InChIKey: ALEJWTMFENOMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-3-methyl-1H-indole
• IUPAC传统名: 7-fluoro-2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-3-methyl-1H-indole
• 别名: 7-fluoro-2-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 11.820199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4230595
• LogD (pH = 7.4): 4.423045
• Log P: 4.42306
• 摩尔折射率: 104.0394 cm^3
• 极化性: 40.37627 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 2.99
• LOG S: -4.42
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3