4-phenyl-N-{1-[1-(thiolan-3-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase ID: 552456
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CSCC1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4OS/c27-22(8-4-7-18-5-2-1-3-6-18)24-21-9-13-23-26(21)19-10-14-25(15-11-19)20-12-16-28-17-20/h1-3,5-6,9,13,19-20H,4,7-8,10-12,14-17H2,(H,24,27)
• InChIKey: QAAPZGZVAGXODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{1-[1-(thiolan-3-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 4-phenyl-N-{2-[1-(thiolan-3-yl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 4-phenyl-N-{1-[1-(tetrahydro-3-thienyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13318312
• LogD (pH = 7.4): 1.4104778
• Log P: 3.1151836
• Molar Refractivity: 128.1944 cm^3
• Polarizability: 44.92199 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -6.18
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7