5-methoxy-3-methyl-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 214982
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H23N3O2/c1-14-17-12-16(26-2)8-9-18(17)23-20(14)21(25)24-11-4-3-7-19(24)15-6-5-10-22-13-15/h5-6,8-10,12-13,19,23H,3-4,7,11H2,1-2H3
• InChIKey: KLTQAXGPJYPQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-indole

登记号

• PubChem SID: 164270892
• PubChem CID: 16405640

理论计算性质

• Acid pKa: 13.780547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9940987
• LogD (pH = 7.4): 3.0617323
• Log P: 3.0626855
• 摩尔折射率: 101.6661 cm^3
• 极化性: 39.831722 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds