N-(3-methoxyphenyl)-3-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 765420
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H25N3O3/c1-26-18-4-2-3-17(13-18)22-19(24)6-5-15-8-11-23(12-9-15)20(25)16-7-10-21-14-16/h2-4,7,10,13-15,21H,5-6,8-9,11-12H2,1H3,(H,22,24)
• InChIKey: OAIDNGPMEQHALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methoxyphenyl)-3-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.736182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3340337
• LogD (pH = 7.4): 2.3340335
• Log P: 2.3340337
• Molar Refractivity: 101.9871 cm^3
• Polarizability: 38.191376 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.61
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6