6-(1-cyclopentylpiperidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 328314
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1CN(C3CCCC3)CCC1)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-22-17(19(21)25)11-14-8-10-24(13-18(14)22)20(26)15-5-4-9-23(12-15)16-6-2-3-7-16/h11,15-16H,2-10,12-13H2,1H3,(H2,21,25)
• InChIKey: KHDNSXUCIPNPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-cyclopentylpiperidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-(1-cyclopentylpiperidine-3-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-[(1-cyclopentyl-3-piperidinyl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2945971
• LogD (pH = 7.4): -1.4568183
• Log P: 1.1728632
• Molar Refractivity: 102.6559 cm^3
• Polarizability: 38.96526 Å^3
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.51
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 3