7-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase ID: 839014
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CC(Cn2cncc2)CCC1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H23N3O2/c1-15-9-20(24)25-19-10-16(4-5-18(15)19)11-22-7-2-3-17(12-22)13-23-8-6-21-14-23/h4-6,8-10,14,17H,2-3,7,11-13H2,1H3
• InChIKey: MIQXAZLQOAMYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-4-methylchromen-2-one
• Synonyms: 7-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -2.58

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9182005
• LogD (pH = 7.4): 1.0013125
• Log P: 2.441397
• Molar Refractivity: 98.465 cm^3
• Polarizability: 37.551186 Å^3
• Polar Surface Area: 47.36 Å^2