N-cyclopropyl-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazine-2-carboxamide

• ChemBase ID: 703559
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H25N5O2/c1-26-16-6-4-15(5-7-16)24-11-9-21-18(24)13-23-10-8-20-17(12-23)19(25)22-14-2-3-14/h4-7,9,11,14,17,20H,2-3,8,10,12-13H2,1H3,(H,22,25)
• InChIKey: MMVLAXOAFRREMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.9397044
• LogD (pH = 7.4): 0.087896354
• Log P: 0.6296115
• Molar Refractivity: 108.8547 cm^3
• Polarizability: 39.303455 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.156326
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.71
• LOG S: -3.25
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2