3-{2-carbamoyl-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-6-carbonyl}piperidine-1-carboxamide

• ChemBase ID: 439123
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1CN(C(=O)N)CCC1)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C16H23N5O3/c1-19-12(14(17)22)7-10-4-6-20(9-13(10)19)15(23)11-3-2-5-21(8-11)16(18)24/h7,11H,2-6,8-9H2,1H3,(H2,17,22)(H2,18,24)
• InChIKey: UXYSDMRNXGSYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9710865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2884903
• LogD (pH = 7.4): -1.2884898
• Log P: -1.2884898
• Molar Refractivity: 89.1906 cm^3
• Polarizability: 33.22772 Å^3
• Polar Surface Area: 114.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.35
• LOG S: -1.79
• Polar Surface Area: 114.66 Å^2
• Rotatable Bonds: 2