2-methyl-4-{4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 500672
• Molecular Formular: C23H36N2O3
• Molecular Mass: 388.54354
• Monoisotopic Mass: 388.27259302
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C23H36N2O3/c1-23(2,27)12-11-19-7-9-20(10-8-19)22(26)25-15-6-16-28-21(18-25)17-24-13-4-3-5-14-24/h7-10,21,27H,3-6,11-18H2,1-2H3
• InChIKey: IVNYYEWEPGCGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[2-(1-piperidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2008379
• LogD (pH = 7.4): 1.5436561
• Log P: 2.704507
• Molar Refractivity: 113.9299 cm^3
• Polarizability: 43.926483 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.69
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6