1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 837436
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C1(CN2CCC(C(=O)NCc3ncccc3)CC2)(O)CNCCOC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1(O)CNCCOC1)NCc1ccccn1
• InChI: InChI=1S/C18H28N4O3/c23-17(21-11-16-3-1-2-6-20-16)15-4-8-22(9-5-15)13-18(24)12-19-7-10-25-14-18/h1-3,6,15,19,24H,4-5,7-14H2,(H,21,23)
• InChIKey: FFVLOWVWWLXLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287488
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.1364465
• LogD (pH = 7.4): -3.431861
• Log P: -1.021184
• Molar Refractivity: 94.6734 cm^3
• Polarizability: 37.494556 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.03
• LOG S: -0.33
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 5