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

• ChemBase ID: 820821
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H24ClN3O2/c21-18-3-1-2-16(12-18)13-23-19(25)5-4-15-7-10-24(11-8-15)20(26)17-6-9-22-14-17/h1-3,6,9,12,14-15,22H,4-5,7-8,10-11,13H2,(H,23,25)
• InChIKey: OJPQJYKDPUCXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8026543
• LogD (pH = 7.4): 2.8026543
• Log P: 2.8026545
• Molar Refractivity: 103.3829 cm^3
• Polarizability: 39.392494 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: 1.04
• LOG S: -2.81
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6