1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 440832
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(nccc1)c1cc(c(CN2CC(CN3CCCCC3)(CC2)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCC(C1)(O)CN1CCCCC1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-18-14-20(25-12-5-9-22-25)7-6-19(18)15-24-13-8-21(26,17-24)16-23-10-3-2-4-11-23/h5-7,9,12,14,26H,2-4,8,10-11,13,15-17H2,1H3
• InChIKey: NFDUTVVCPSNRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• Synonyms: 1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8439815
• LogD (pH = 7.4): -0.28505427
• Log P: 2.5647616
• Molar Refractivity: 106.9132 cm^3
• Polarizability: 41.660507 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -3.17
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5