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

• ChemBase ID: 672519
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H26ClN3O2/c1-15-18(10-11-23-15)21(27)25-12-4-5-16(14-25)8-9-20(26)24-13-17-6-2-3-7-19(17)22/h2-3,6-7,10-11,16,23H,4-5,8-9,12-14H2,1H3,(H,24,26)
• InChIKey: SUDIGYQBBRYZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0801692
• LogD (pH = 7.4): 3.0801694
• Log P: 3.0801694
• Molar Refractivity: 108.4556 cm^3
• Polarizability: 41.158207 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.67
• LOG S: -3.45
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6