methyl 4-[(7-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]benzoate

• ChemBase ID: 458285
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: c12CN(Cc3ccc(C(=O)OC)cc3)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C29H33N3O4/c1-35-28(33)24-7-4-22(5-8-24)19-32-15-16-36-27-9-6-23(17-25(27)21-32)20-31-13-10-29(34,11-14-31)26-3-2-12-30-18-26/h2-9,12,17-18,34H,10-11,13-16,19-21H2,1H3
• InChIKey: LHJXQLWMURPKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(7-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(7-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoate
• Synonyms: methyl 4-{[7-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787231
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.98971546
• LogD (pH = 7.4): 2.0939925
• Log P: 3.0034223
• Molar Refractivity: 140.3451 cm^3
• Polarizability: 54.32795 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.0
• LOG S: -4.36
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6