3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 615731
• Molecular Formular: C24H32N4O2S
• Molecular Mass: 440.60148
• Monoisotopic Mass: 440.22459728
• SMILES: c1(scc(c1)CN1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C24H32N4O2S/c1-19(29)22-15-21(18-31-22)17-26-10-4-5-20(16-26)7-8-24(30)28-13-11-27(12-14-28)23-6-2-3-9-25-23/h2-3,6,9,15,18,20H,4-5,7-8,10-14,16-17H2,1H3
• InChIKey: PTRGUEZQEVYGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{4-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913761
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.097363114
• LogD (pH = 7.4): 2.5465233
• Log P: 2.9248405
• Molar Refractivity: 125.6952 cm^3
• Polarizability: 47.78518 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -3.98
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7