1-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-1,4-diazepan-5-one

• ChemBase ID: 493401
• Molecular Formular: C25H35N5O2
• Molecular Mass: 437.5777
• Monoisotopic Mass: 437.27907539
• SMILES: c1(nc(on1)CN1CCC(N2CCC(=O)NCC2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C25H35N5O2/c1-19-4-6-20(7-5-19)25(11-2-3-12-25)24-27-23(32-28-24)18-29-14-8-21(9-15-29)30-16-10-22(31)26-13-17-30/h4-7,21H,2-3,8-18H2,1H3,(H,26,31)
• InChIKey: HJAJWXIWEOFVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-1,4-diazepan-5-one
• Synonyms: 1-[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1444645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29239115
• LogD (pH = 7.4): 1.3871706
• Log P: 3.2258186
• Molar Refractivity: 136.886 cm^3
• Polarizability: 48.2495 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -2.44
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5