1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 326615
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)c2oc(cc2)COC)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(Cc2ccc(cc2)OC)nc2c1cccc2
• InChI: InChI=1S/C27H29N3O4/c1-32-18-22-11-12-25(34-22)27(31)29-15-13-20(14-16-29)30-24-6-4-3-5-23(24)28-26(30)17-19-7-9-21(33-2)10-8-19/h3-12,20H,13-18H2,1-2H3
• InChIKey: MIKKGUYXCDVEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1,3-benzodiazole
• Synonyms: 2-(4-methoxybenzyl)-1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8587613
• LogD (pH = 7.4): 3.23854
• Log P: 3.2468128
• Molar Refractivity: 129.7193 cm^3
• Polarizability: 50.659874 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.76
• LOG S: -5.63
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5