N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase ID: 432970
• Molecular Formular: C21H27N5S
• Molecular Mass: 381.53758
• Monoisotopic Mass: 381.19871689
• SMILES: c1(c([nH]nc1C)C)CNC1CCN(c2ccc(c3nc(sc3)C)cc2)CC1
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)N1CCC(CC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N5S/c1-14-20(15(2)25-24-14)12-22-18-8-10-26(11-9-18)19-6-4-17(5-7-19)21-13-27-16(3)23-21/h4-7,13,18,22H,8-12H2,1-3H3,(H,24,25)
• InChIKey: ZXXITFUYFHFUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23420723
• LogD (pH = 7.4): 1.0368665
• Log P: 2.8995697
• Molar Refractivity: 113.0975 cm^3
• Polarizability: 43.72365 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.74
• LOG S: -4.17
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5