methyl 1-({4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase ID: 468060
• Molecular Formular: C27H32N2O6
• Molecular Mass: 480.55278
• Monoisotopic Mass: 480.22603675
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H32N2O6/c1-32-27(31)21-8-10-28(11-9-21)16-20-3-5-23-22(14-20)17-29(12-13-33-23)26(30)7-4-19-2-6-24-25(15-19)35-18-34-24/h2-3,5-6,14-15,21H,4,7-13,16-18H2,1H3
• InChIKey: HAUCSWKPXZZXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({4-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-({4-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.3214972
• Log P: 2.8748841
• Molar Refractivity: 130.1496 cm^3
• Polarizability: 50.896114 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.58852214

供应商提供(Chembridge)

• Log P: 2.12
• LOG S: -3.26
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0