1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 576894
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1(nccc1C)CCC(=O)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C22H31N3O2/c1-19-10-14-23-25(19)16-11-21(27)24-15-6-13-22(17-24,18-26)12-5-9-20-7-3-2-4-8-20/h2-4,7-8,10,14,26H,5-6,9,11-13,15-18H2,1H3
• InChIKey: QJBKRQRFKIJHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• Synonyms: [1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7357666
• LogD (pH = 7.4): 2.7361465
• Log P: 2.7361515
• Molar Refractivity: 119.1951 cm^3
• Polarizability: 41.614304 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.88
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8