4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(propan-2-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase ID: 573194
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2c(OC(C)C)cccc2)CC1)O
• Canonical SMILES: CC(Oc1ccccc1NC(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)27-17-7-5-4-6-16(17)22-20(26)24-11-8-15(9-12-24)18(25)19-21-10-13-23(19)3/h4-7,10,13-15,18,25H,8-9,11-12H2,1-3H3,(H,22,26)
• InChIKey: QSNVJIWCVNQEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-[2-(propan-2-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-[hydroxy(1-methylimidazol-2-yl)methyl]-N-(2-isopropoxyphenyl)piperidine-1-carboxamide
• Synonyms: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-isopropoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.857892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4710456
• LogD (pH = 7.4): 1.8258933
• Log P: 1.8339367
• Molar Refractivity: 105.1004 cm^3
• Polarizability: 39.822742 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.16
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5