4-(1H-imidazol-1-ylmethyl)-1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol

• ChemBase ID: 697113
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H25N3O4/c1-26-17-2-3-18-15(11-17)10-16(12-27-18)19(24)23-7-4-20(25,5-8-23)13-22-9-6-21-14-22/h2-3,6,9,11,14,16,25H,4-5,7-8,10,12-13H2,1H3
• InChIKey: KWDFGSPHCRNWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22009125
• LogD (pH = 7.4): 0.2443998
• Log P: 0.31017718
• Molar Refractivity: 100.1509 cm^3
• Polarizability: 38.66438 Å^3
• Polar Surface Area: 76.82 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: 1.01
• LOG S: -2.77
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4