3-methoxy-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase ID: 534880
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(N2CC(OC)CCC2)c2c(ncn1)CCNCC2
• Canonical SMILES: COC1CCCN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H22N4O/c1-19-11-3-2-8-18(9-11)14-12-4-6-15-7-5-13(12)16-10-17-14/h10-11,15H,2-9H2,1H3
• InChIKey: XDZXRPLNXUXKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC Traditional name: 3-methoxy-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• Synonyms: 4-(3-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0932865
• LogD (pH = 7.4): -0.9902575
• Log P: 1.0875478
• Molar Refractivity: 76.4539 cm^3
• Polarizability: 28.69609 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: 0.14
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2