N-methyl-N-(1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide

• ChemBase ID: 480503
• Molecular Formular: C27H34N4O2S
• Molecular Mass: 478.64946
• Monoisotopic Mass: 478.24024735
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3ccccc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H34N4O2S/c1-19(2)15-23-17-24(29-28-23)27(33)31-12-9-21(10-13-31)25(16-20-7-5-4-6-8-20)30(3)26(32)22-11-14-34-18-22/h4-8,11,14,17-19,21,25H,9-10,12-13,15-16H2,1-3H3,(H,28,29)
• InChIKey: SIMBLQVFGPPDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(1-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• Synonyms: N-(1-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.753228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4805965
• LogD (pH = 7.4): 4.4788604
• Log P: 4.4807363
• Molar Refractivity: 138.2171 cm^3
• Polarizability: 51.952057 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -6.83
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7