N-cyclopropyl-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 462120
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]ccc1)NC1CC1
• InChI: InChI=1S/C19H28N4O2/c24-18(21-15-5-6-15)14-3-2-10-23(13-14)16-7-11-22(12-8-16)19(25)17-4-1-9-20-17/h1,4,9,14-16,20H,2-3,5-8,10-13H2,(H,21,24)
• InChIKey: MHZQHFDFAPYVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(1H-pyrrol-2-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.755465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9695723
• LogD (pH = 7.4): -1.6657076
• Log P: 0.4092457
• Molar Refractivity: 97.1752 cm^3
• Polarizability: 37.213036 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.17
• LOG S: -2.02
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4