1-[(3-methylthiophen-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 857324
• Molecular Formular: C17H25N3S
• Molecular Mass: 303.4655
• Monoisotopic Mass: 303.17691882
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1sccc1C)C
• InChI: InChI=1S/C17H25N3S/c1-12(2)15-10-16(19-18-15)14-4-7-20(8-5-14)11-17-13(3)6-9-21-17/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,18,19)
• InChIKey: DEZVHPXWBYNBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylthiophen-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidine
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[(3-methyl-2-thienyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.033937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8039332
• LogD (pH = 7.4): 2.2275434
• Log P: 4.1332583
• Molar Refractivity: 90.7522 cm^3
• Polarizability: 34.347965 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.41
• LOG S: -3.32
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4