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

• ChemBase ID: 467078
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C20H26N4O/c1-15-3-2-4-17(13-15)25-16-7-11-24(12-8-16)20-18-5-9-21-10-6-19(18)22-14-23-20/h2-4,13-14,16,21H,5-12H2,1H3
• InChIKey: GJBAKNSJACJROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC Traditional name: 4-(3-methylphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• Synonyms: 4-[4-(3-methylphenoxy)piperidin-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): -0.34672526
• LogD (pH = 7.4): 0.75621796
• Log P: 2.8345914
• Molar Refractivity: 101.2246 cm^3
• Polarizability: 38.197697 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -2.65
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3