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

• ChemBase ID: 649818
• Molecular Formular: C21H29ClN4O
• Molecular Mass: 388.93416
• Monoisotopic Mass: 388.20298925
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C21H29ClN4O/c1-2-26-13-11-23-20(26)16-25-12-5-6-17(15-25)9-10-21(27)24-14-18-7-3-4-8-19(18)22/h3-4,7-8,11,13,17H,2,5-6,9-10,12,14-16H2,1H3,(H,24,27)
• InChIKey: ZBXVYVCFUPLKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.768551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1652789
• LogD (pH = 7.4): 2.6695008
• Log P: 2.9793088
• Molar Refractivity: 110.1451 cm^3
• Polarizability: 42.621292 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.46
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7