1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 737345
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H31N3O2/c1-18-9-10-21(14-19(18)2)25-22-7-5-11-27(16-22)24(28)17-26-12-13-29-23-8-4-3-6-20(23)15-26/h3-4,6,8-10,14,22,25H,5,7,11-13,15-17H2,1-2H3
• InChIKey: OZPGUTLPLSIWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3631854
• LogD (pH = 7.4): 3.4176161
• Log P: 3.4707456
• Molar Refractivity: 118.3715 cm^3
• Polarizability: 44.964386 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.71
• LOG S: -4.22
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4