1-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 330098
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(=O)(C1CCN(CC(=O)NCc2cc3c(OCCCO3)cc2)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H25N3O4/c19-18(23)14-4-6-21(7-5-14)12-17(22)20-11-13-2-3-15-16(10-13)25-9-1-8-24-15/h2-3,10,14H,1,4-9,11-12H2,(H2,19,23)(H,20,22)
• InChIKey: KTHZWOSZIZYTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-{2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.296181
• LogD (pH = 7.4): -0.67907023
• Log P: -0.35138035
• Molar Refractivity: 93.4311 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: 0.33
• LOG S: -3.33
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5