methyl 1-[(4-cyclopentanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-4-carboxylate

• ChemBase ID: 736628
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: N1(C(=O)C2CCCC2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CCCC1
• InChI: InChI=1S/C23H32N2O4/c1-28-23(27)19-8-10-24(11-9-19)15-17-6-7-21-20(14-17)16-25(12-13-29-21)22(26)18-4-2-3-5-18/h6-7,14,18-19H,2-5,8-13,15-16H2,1H3
• InChIKey: JVDLCRROIWTCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35531375
• LogD (pH = 7.4): 2.088289
• Log P: 2.6416757
• Molar Refractivity: 111.661 cm^3
• Polarizability: 43.621597 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -2.97
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4