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

• ChemBase ID: 573852
• Molecular Formular: C22H26N4S
• Molecular Mass: 378.53364
• Monoisotopic Mass: 378.18781785
• SMILES: N1(c2ccc(c3ncsc3)cc2)CCC(NC(Cc2cnccc2)C)CC1
• Canonical SMILES: CC(Cc1cccnc1)NC1CCN(CC1)c1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H26N4S/c1-17(13-18-3-2-10-23-14-18)25-20-8-11-26(12-9-20)21-6-4-19(5-7-21)22-15-27-16-24-22/h2-7,10,14-17,20,25H,8-9,11-13H2,1H3
• InChIKey: RVLHRNQRSDOTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39943793
• LogD (pH = 7.4): 1.0548834
• Log P: 3.6289532
• Molar Refractivity: 112.2451 cm^3
• Polarizability: 44.368206 Å^3
• Polar Surface Area: 41.05 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: 3.13
• LOG S: -2.32
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7