N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 490823
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H30N4OS/c26-21(19-9-5-11-27-19)22-12-16-6-4-10-25(14-16)15-18-13-23-24-20(18)17-7-2-1-3-8-17/h5,9,11,13,16-17H,1-4,6-8,10,12,14-15H2,(H,22,26)(H,23,24)
• InChIKey: AIGWZGTWBZZRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0873412
• LogD (pH = 7.4): 2.8610554
• Log P: 3.7629366
• Molar Refractivity: 111.187 cm^3
• Polarizability: 42.158257 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.83
• LOG S: -5.02
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6