N3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 752629
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N1CC(C(=O)NCc2cc3c(OCCCO3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H27N3O4/c1-21(2)19(24)22-8-3-5-15(13-22)18(23)20-12-14-6-7-16-17(11-14)26-10-4-9-25-16/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: LLLGUPNABWGNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.276284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47418717
• LogD (pH = 7.4): 0.47418734
• Log P: 0.47418734
• Molar Refractivity: 98.1116 cm^3
• Polarizability: 37.747715 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.95
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3