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

• ChemBase ID: 593697
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: c12CN(Cc3oc(cc3)COC)CCOc1ccc(c2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C27H33N3O4/c1-32-20-25-6-5-24(34-25)19-30-13-14-33-26-7-4-21(15-22(26)18-30)17-29-11-8-27(31,9-12-29)23-3-2-10-28-16-23/h2-7,10,15-16,31H,8-9,11-14,17-20H2,1H3
• InChIKey: SJGSLAAIRBQZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[(4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-4-(3-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787231
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8458576
• LogD (pH = 7.4): 1.0155472
• Log P: 1.8559698
• Molar Refractivity: 132.1553 cm^3
• Polarizability: 51.142662 Å^3
• Polar Surface Area: 71.2 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: 1.98
• LOG S: -3.49
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 6