[3-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl]methanol

• ChemBase ID: 408178
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: n1n(ccc1)CCCN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H31N3O/c25-19-21(11-4-10-20-8-2-1-3-9-20)12-5-14-23(18-21)15-7-17-24-16-6-13-22-24/h1-3,6,8-9,13,16,25H,4-5,7,10-12,14-15,17-19H2
• InChIKey: JOIVUYGJZLTGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(3-phenylpropyl)-1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl]methanol
• Synonyms: {3-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.123238295
• LogD (pH = 7.4): 1.1685476
• Log P: 3.2597888
• Molar Refractivity: 114.5303 cm^3
• Polarizability: 40.10694 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -3.92
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 9