N,N-diethyl-1-[(4-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 407714
• Molecular Formular: C29H41N3O4
• Molecular Mass: 495.65354
• Monoisotopic Mass: 495.30970681
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4ccc(cc4)OCCO)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)N(CC)CC
• InChI: InChI=1S/C29H41N3O4/c1-3-32(4-2)29(34)25-6-5-13-30(21-25)20-24-9-12-28-26(18-24)22-31(14-16-36-28)19-23-7-10-27(11-8-23)35-17-15-33/h7-12,18,25,33H,3-6,13-17,19-22H2,1-2H3
• InChIKey: VNYNZYKOTWFTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(4-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(4-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-({4-[4-(2-hydroxyethoxy)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5603188
• LogD (pH = 7.4): 1.5055703
• Log P: 2.9865866
• Molar Refractivity: 144.3464 cm^3
• Polarizability: 55.995255 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.92
• LOG S: -2.85
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 8