3-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 682635
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H29N3O3/c1-21-10-2-5-17(21)19(24)22-11-8-15(9-12-22)6-7-18(23)20-14-16-4-3-13-25-16/h2,5,10,15-16H,3-4,6-9,11-14H2,1H3,(H,20,23)
• InChIKey: YDRKNWFYVDUHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.516103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0364026
• LogD (pH = 7.4): 1.0364028
• Log P: 1.0364028
• Molar Refractivity: 96.9944 cm^3
• Polarizability: 37.037514 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.25
• LOG S: -1.98
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6