(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methoxypiperidin-4-amine

• ChemBase ID: 434160
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C15H20N4O3/c1-21-14-9-19(6-4-12(14)16)15(20)13-3-2-11(22-13)8-18-7-5-17-10-18/h2-3,5,7,10,12,14H,4,6,8-9,16H2,1H3/t12-,14+/m1/s1
• InChIKey: QLHHTFJCYXJDQB-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2451267
• LogD (pH = 7.4): -2.687957
• Log P: -0.75482523
• Molar Refractivity: 80.8924 cm^3
• Polarizability: 30.795687 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.2
• LOG S: -1.71
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 4