6-[1-(carbamoylmethyl)piperidine-3-carbonyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 838697
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: n1(c2c(cc1C(=O)NC)CCN(C(=O)C1CN(CC(=O)N)CCC1)C2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-20-17(25)14-8-12-5-7-23(10-15(12)21(14)2)18(26)13-4-3-6-22(9-13)11-16(19)24/h8,13H,3-7,9-11H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: BPHGAWNULOCRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(carbamoylmethyl)piperidine-3-carbonyl]-N,1-dimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-[1-(carbamoylmethyl)piperidine-3-carbonyl]-N,1-dimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-{[1-(2-amino-2-oxoethyl)-3-piperidinyl]carbonyl}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3320005
• LogD (pH = 7.4): -1.6731557
• Log P: -1.2871218
• Molar Refractivity: 99.0462 cm^3
• Polarizability: 37.263184 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.73
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 4