4-methyl-N-[(1S,2R)-2-{[1-(2-phenylethyl)piperidin-4-yl]amino}cyclobutyl]-1H-imidazole-5-carboxamide

• ChemBase ID: 512986
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCN(CC3)CCc3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N[C@H]1CC[C@H]1NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-16-21(24-15-23-16)22(28)26-20-8-7-19(20)25-18-10-13-27(14-11-18)12-9-17-5-3-2-4-6-17/h2-6,15,18-20,25H,7-14H2,1H3,(H,23,24)(H,26,28)/t19-,20+/m1/s1
• InChIKey: PAAGXZXNOZWRBF-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(1S,2R)-2-{[1-(2-phenylethyl)piperidin-4-yl]amino}cyclobutyl]-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(1S,2R)-2-{[1-(2-phenylethyl)piperidin-4-yl]amino}cyclobutyl]-3H-imidazole-4-carboxamide
• Synonyms: 4-methyl-N-((1S*,2R*)-2-{[1-(2-phenylethyl)-4-piperidinyl]amino}cyclobutyl)-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.999802
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1644783
• LogD (pH = 7.4): -1.6398966
• Log P: 0.85618246
• Molar Refractivity: 111.8814 cm^3
• Polarizability: 43.11949 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.75
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 7