1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 564987
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: N1(C(=O)c2sccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C22H28N4O2S/c27-21(25-14-12-24(13-15-25)20-7-1-2-10-23-20)9-8-18-5-3-11-26(17-18)22(28)19-6-4-16-29-19/h1-2,4,6-7,10,16,18H,3,5,8-9,11-15,17H2
• InChIKey: GWHFHKDVTBCBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(thiophene-2-carbonyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-(2-pyridinyl)-4-{3-[1-(2-thienylcarbonyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.85675
• LogD (pH = 7.4): 2.6818523
• Log P: 2.7237885
• Molar Refractivity: 115.6215 cm^3
• Polarizability: 43.533295 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.58
• LOG S: -4.86
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5