5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 603505
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C22H29N3O3/c1-14-20(15(2)23-21(14)16(3)26)22(27)24-18-8-6-10-25(13-18)12-17-7-5-9-19(11-17)28-4/h5,7,9,11,18,23H,6,8,10,12-13H2,1-4H3,(H,24,27)
• InChIKey: XQQFKXQDTGWMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N-[1-(3-methoxybenzyl)-3-piperidinyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5096035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94090843
• LogD (pH = 7.4): 2.2460423
• Log P: 2.3690886
• Molar Refractivity: 111.5692 cm^3
• Polarizability: 42.096985 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: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -4.42
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5