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

• ChemBase ID: 330324
• Molecular Formular: C21H27N5S
• Molecular Mass: 381.53758
• Monoisotopic Mass: 381.19871689
• SMILES: n1c(csc1C)c1cc(N2CCC(NC(Cn3nccc3)C)CC2)ccc1
• Canonical SMILES: CC(Cn1cccn1)NC1CCN(CC1)c1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C21H27N5S/c1-16(14-26-10-4-9-22-26)23-19-7-11-25(12-8-19)20-6-3-5-18(13-20)21-15-27-17(2)24-21/h3-6,9-10,13,15-16,19,23H,7-8,11-12,14H2,1-2H3
• InChIKey: OIOIVQJQLXDRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03728618
• LogD (pH = 7.4): 0.74033314
• Log P: 3.186137
• Molar Refractivity: 122.4675 cm^3
• Polarizability: 43.81279 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -3.94
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6