5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 440021
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(Cc2cncnc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC1(CCCN(C1)Cc1cncnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O2/c1-19(8-15-3-4-17-18(7-15)24-14-23-17)5-2-6-22(12-19)11-16-9-20-13-21-10-16/h3-4,7,9-10,13H,2,5-6,8,11-12,14H2,1H3
• InChIKey: OPKKBJZCOKYUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyrimidine
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.11793854
• LogD (pH = 7.4): 1.8917379
• Log P: 2.7860782
• Molar Refractivity: 92.7396 cm^3
• Polarizability: 36.044277 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -3.42
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4