N-(2,2-dimethyloxan-4-yl)-1-(1H-indole-6-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 226140
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(C(=O)NC2CC(OCC2)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2)13-18(8-11-28-22)24-20(26)17-4-3-10-25(14-17)21(27)16-6-5-15-7-9-23-19(15)12-16/h5-7,9,12,17-18,23H,3-4,8,10-11,13-14H2,1-2H3,(H,24,26)
• InChIKey: RFSOWLANEMMAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-(1H-indole-6-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-(1H-indole-6-carbonyl)piperidine-3-carboxamide

登记号

• PubChem SID: 164282050
• PubChem CID: 71692113

理论计算性质

• Acid pKa: 14.937792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6740873
• LogD (pH = 7.4): 1.6740896
• Log P: 1.6740896
• 摩尔折射率: 108.4956 cm^3
• 极化性: 42.747063 Å^3
• 极化表面积: 74.43 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: Derivatives & analogs of Natural Compounds