3-(4-benzyl-1H-pyrazol-5-yl)-1-(thian-4-yl)piperidine

• ChemBase ID: 556527
• Molecular Formular: C20H27N3S
• Molecular Mass: 341.51348
• Monoisotopic Mass: 341.19256888
• SMILES: c1(c(C2CN(C3CCSCC3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: S1CCC(CC1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H27N3S/c1-2-5-16(6-3-1)13-18-14-21-22-20(18)17-7-4-10-23(15-17)19-8-11-24-12-9-19/h1-3,5-6,14,17,19H,4,7-13,15H2,(H,21,22)
• InChIKey: IFTXWAMCNMOHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(thian-4-yl)piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-(thian-4-yl)piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17574653
• LogD (pH = 7.4): 1.3421897
• Log P: 3.593601
• Molar Refractivity: 104.5071 cm^3
• Polarizability: 39.982773 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: 3.01
• LOG S: -4.71
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4