N-(1,4-oxazepan-6-ylmethyl)-5-(piperidine-1-carbonyl)pyridin-2-amine

• ChemBase ID: 371789
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C(=O)(c1cnc(NCC2CNCCOC2)cc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CNCCOC1)N1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c22-17(21-7-2-1-3-8-21)15-4-5-16(20-12-15)19-11-14-10-18-6-9-23-13-14/h4-5,12,14,18H,1-3,6-11,13H2,(H,19,20)
• InChIKey: MJSBUNDKJUUGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)-5-(piperidine-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)-5-(piperidine-1-carbonyl)pyridin-2-amine
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)-5-(piperidin-1-ylcarbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8622017
• LogD (pH = 7.4): -1.6619644
• Log P: 0.4420496
• Molar Refractivity: 91.7785 cm^3
• Polarizability: 34.428368 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -2.98
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4