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

• ChemBase ID: 496840
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C)NC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-22-10-3-5-18(22)20(26)23-12-8-17(9-13-23)24-11-2-4-15(14-24)19(25)21-16-6-7-16/h3,5,10,15-17H,2,4,6-9,11-14H2,1H3,(H,21,25)
• InChIKey: DLWLJBXRKMCYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.671256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7450843
• LogD (pH = 7.4): -1.4388876
• Log P: 0.63292176
• Molar Refractivity: 102.0719 cm^3
• Polarizability: 38.971447 Å^3
• Polar Surface Area: 57.58 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: -0.71
• LOG S: -2.52
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4