1-(4-chlorophenyl)-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase ID: 581752
• Molecular Formular: C22H29ClN4O
• Molecular Mass: 400.94486
• Monoisotopic Mass: 400.20298925
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2n(ccn2)CC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN4O/c1-2-27-13-11-24-20(27)16-26-12-3-4-17(15-26)14-25-21(28)22(9-10-22)18-5-7-19(23)8-6-18/h5-8,11,13,17H,2-4,9-10,12,14-16H2,1H3,(H,25,28)
• InChIKey: JKIOTOIFDNLZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3912144
• LogD (pH = 7.4): 2.8179028
• Log P: 3.055664
• Molar Refractivity: 112.8726 cm^3
• Polarizability: 43.7303 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6