N-[(2-chlorophenyl)methyl]-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 501580
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: c1(n(ccn1)C)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C20H27ClN4O/c1-24-12-10-22-19(24)15-25-11-4-5-16(14-25)8-9-20(26)23-13-17-6-2-3-7-18(17)21/h2-3,6-7,10,12,16H,4-5,8-9,11,13-15H2,1H3,(H,23,26)
• InChIKey: VHTIWXOJWOARBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.770062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8395731
• LogD (pH = 7.4): 2.325883
• Log P: 2.622501
• Molar Refractivity: 105.3965 cm^3
• Polarizability: 40.780914 Å^3
• Polar Surface Area: 50.16 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.02
• Polar Surface Area: 50.16 Å^2