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

• ChemBase ID: 326395
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C20H32N4O3/c1-22-10-4-6-18(22)20(26)23-12-7-17(8-13-23)24-11-3-5-16(15-24)19(25)21-9-14-27-2/h4,6,10,16-17H,3,5,7-9,11-15H2,1-2H3,(H,21,25)
• InChIKey: PMZPDCOTXPFLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2749538
• LogD (pH = 7.4): -2.0226471
• Log P: 0.12038172
• Molar Refractivity: 105.9042 cm^3
• Polarizability: 40.403248 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -2.47
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6