(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 452976
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(o1)Cn1cncc1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)10-15-11-22(8-6-19(15,3)24)18(23)17-5-4-16(25-17)12-21-9-7-20-13-21/h4-5,7,9,13-15,24H,6,8,10-12H2,1-3H3/t15-,19+/m0/s1
• InChIKey: NTZGZSIDYZKNDJ-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-isobutyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8091055
• LogD (pH = 7.4): 1.2736905
• Log P: 1.3352814
• Molar Refractivity: 96.1918 cm^3
• Polarizability: 36.53082 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.13
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5