N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3-methyl-1H-indole-2-carboxamide

• ChemBase ID: 478282
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C18H24N4O2/c1-12-14-6-2-3-7-15(14)21-16(12)18(24)20-8-10-22-9-4-5-13(11-22)17(19)23/h2-3,6-7,13,21H,4-5,8-11H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: HWXCZTNUJFOZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-3-methyl-1H-indole-2-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-3-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554831
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.661465
• LogD (pH = 7.4): 0.111955695
• Log P: 1.0204667
• Molar Refractivity: 94.1075 cm^3
• Polarizability: 36.872818 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.22
• LOG S: -2.64
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5