4-({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}methyl)morpholine

• ChemBase ID: 533724
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C18H24N4O2S/c23-18(15-12-19-20-17(15)16-2-1-11-25-16)22-5-3-14(4-6-22)13-21-7-9-24-10-8-21/h1-2,11-12,14H,3-10,13H2,(H,19,20)
• InChIKey: HLQMFLPXTHVMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}methyl)morpholine
• IUPAC Traditional name: 4-({1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}methyl)morpholine
• Synonyms: 4-[(1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.129481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68541634
• LogD (pH = 7.4): 1.0506546
• Log P: 1.3817141
• Molar Refractivity: 99.6149 cm^3
• Polarizability: 38.774952 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.35
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4