1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine

• ChemBase ID: 400664
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-29-17-20-9-11-27(12-10-20)15-22-16-28(14-19-5-3-2-4-6-19)26-25(22)21-7-8-23-24(13-21)31-18-30-23/h2-8,13,16,20H,9-12,14-15,17-18H2,1H3
• InChIKey: BJONWZIZBBKILM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0526495
• LogD (pH = 7.4): 2.7251678
• Log P: 4.145072
• Molar Refractivity: 131.9413 cm^3
• Polarizability: 48.13497 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.55
• LOG S: -4.19
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6