N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 498530
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)n(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cccn1C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-23-14-10-19(11-15-23)17-25(22(26)21-5-4-13-24(21)2)16-12-18-6-8-20(27-3)9-7-18/h4-9,13,19H,10-12,14-17H2,1-3H3
• InChIKey: IAXCVNMJUOFTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.33915558
• LogD (pH = 7.4): 1.2753922
• Log P: 2.8376694
• Molar Refractivity: 110.5627 cm^3
• Polarizability: 42.118706 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.63
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 7