N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 748770
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n1n(c(c(c1C)CCC(=O)NC1CN(C(=O)c2sccc2)CCC1)C)C
• Canonical SMILES: O=C(NC1CCCN(C1)C(=O)c1cccs1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-16(14(2)22(3)21-13)8-9-18(24)20-15-6-4-10-23(12-15)19(25)17-7-5-11-26-17/h5,7,11,15H,4,6,8-10,12H2,1-3H3,(H,20,24)
• InChIKey: SJCMCPOPSOJZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[1-(2-thienylcarbonyl)piperidin-3-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7067267
• LogD (pH = 7.4): 1.7092152
• Log P: 1.709247
• Molar Refractivity: 114.392 cm^3
• Polarizability: 38.765434 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.8
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5