1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase ID: 535215
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: N1(C(CN2CCCC2)CCCC1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: C1CCN(C(C1)CN1CCCC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H30N4/c1-2-14-24(21(6-1)18-23-12-3-4-13-23)16-19-7-9-20(10-8-19)17-25-15-5-11-22-25/h5,7-11,15,21H,1-4,6,12-14,16-18H2
• InChIKey: XXQXERPZJRMMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)piperidine
• Synonyms: 1-[4-(1H-pyrazol-1-ylmethyl)benzyl]-2-(pyrrolidin-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.74847656
• LogD (pH = 7.4): 0.74670243
• Log P: 3.401551
• Molar Refractivity: 115.489 cm^3
• Polarizability: 40.372856 Å^3
• Polar Surface Area: 24.3 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: 2.81
• LOG S: -3.06
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6