1-[(1-methyl-1H-indol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 465274
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(CC1)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1ccc2c(c1)ccn2C)N1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-23-12-7-18-15-17(5-6-19(18)23)16-24-13-8-21(9-14-24,20(22)26)25-10-3-2-4-11-25/h5-7,12,15H,2-4,8-11,13-14,16H2,1H3,(H2,22,26)
• InChIKey: INHCILPZMOYHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-indol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(1-methylindol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• Synonyms: 1'-[(1-methyl-1H-indol-5-yl)methyl]-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.315647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5696316
• LogD (pH = 7.4): 0.08990115
• Log P: 2.0134408
• Molar Refractivity: 106.1236 cm^3
• Polarizability: 42.226635 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.86
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 4