4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 691084
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2ccncn2)cc2c1OCO2
• InChI: InChI=1S/C18H21N3O3/c1-22-16-7-13(8-17-18(16)24-12-23-17)9-21-6-2-3-14(10-21)15-4-5-19-11-20-15/h4-5,7-8,11,14H,2-3,6,9-10,12H2,1H3
• InChIKey: UOGALRRCMAMLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}pyrimidine
• Synonyms: 4-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.38597134
• LogD (pH = 7.4): 1.369001
• Log P: 2.0136743
• Molar Refractivity: 89.7288 cm^3
• Polarizability: 34.887096 Å^3
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.73
• LOG S: -2.06
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 4