3-(3-fluorophenoxymethyl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase ID: 856746
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C21H27FN4O/c1-15-24-20-8-10-23-9-7-19(20)21(25-15)26-11-3-4-16(13-26)14-27-18-6-2-5-17(22)12-18/h2,5-6,12,16,23H,3-4,7-11,13-14H2,1H3
• InChIKey: CRUNGZHFCHKLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxymethyl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• Synonyms: 4-{3-[(3-fluorophenoxy)methyl]piperidin-1-yl}-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18088336
• LogD (pH = 7.4): 1.4160666
• Log P: 3.5418172
• Molar Refractivity: 105.7434 cm^3
• Polarizability: 39.69593 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -4.13
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4