3-(3-methylphenoxymethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase ID: 351838
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H27N3O2/c1-17-5-2-7-19(13-17)26-15-18-6-3-11-23(14-18)20(25)21(8-9-21)16-24-12-4-10-22-24/h2,4-5,7,10,12-13,18H,3,6,8-9,11,14-16H2,1H3
• InChIKey: CTSPAYRBQQWXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenoxymethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC Traditional name: 3-(3-methylphenoxymethyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• Synonyms: 3-[(3-methylphenoxy)methyl]-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0594425
• LogD (pH = 7.4): 3.0595746
• Log P: 3.0595763
• Molar Refractivity: 112.3789 cm^3
• Polarizability: 39.179337 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.32
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6