4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 438330
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H29N3O3/c31-27(30-17-18-32-26-7-2-1-5-22(26)19-30)21-8-10-24(11-9-21)33-25-12-15-29(16-13-25)20-23-6-3-4-14-28-23/h1-11,14,25H,12-13,15-20H2
• InChIKey: XEPJUOHEFHOSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4623922
• LogD (pH = 7.4): 2.9270213
• Log P: 3.1239226
• Molar Refractivity: 127.8844 cm^3
• Polarizability: 49.44005 Å^3
• Polar Surface Area: 54.9 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: 3.37
• LOG S: -4.24
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5