1-(carbamoylmethyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 385161
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C1(C(=O)NCc2cc3c(OCCCO3)cc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H25N3O4/c19-17(22)12-21-6-1-3-14(11-21)18(23)20-10-13-4-5-15-16(9-13)25-8-2-7-24-15/h4-5,9,14H,1-3,6-8,10-12H2,(H2,19,22)(H,20,23)
• InChIKey: IJYQDNINXDPGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.149216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3123162
• LogD (pH = 7.4): -0.6274593
• Log P: -0.1954729
• Molar Refractivity: 93.2771 cm^3
• Polarizability: 36.292507 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -3.3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5