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

• ChemBase ID: 226140
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-(1H-indole-6-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-1-(1H-indole-6-carbonyl)piperidine-3-carboxamide

Database IDs

• PubChem SID: 164282050
• PubChem CID: 71692113

CALCULATED PROPERTIES

• Acid pKa: 14.937792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6740873
• LogD (pH = 7.4): 1.6740896
• Log P: 1.6740896
• Molar Refractivity: 108.4956 cm^3
• Polarizability: 42.747063 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds