[3-(3-phenylpropyl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl]methanol

• ChemBase ID: 351629
• Molecular Formular: C22H32N2OS
• Molecular Mass: 372.56728
• Monoisotopic Mass: 372.22353465
• SMILES: n1c(csc1CN1CC(CO)(CCCc2ccccc2)CCC1)C(C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H32N2OS/c1-18(2)20-15-26-21(23-20)14-24-13-7-12-22(16-24,17-25)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,15,18,25H,6-7,10-14,16-17H2,1-2H3
• InChIKey: AIVWWUBVRNUWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-phenylpropyl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: {1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• Synonyms: [1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7753918
• LogD (pH = 7.4): 4.4269285
• Log P: 4.801573
• Molar Refractivity: 109.6134 cm^3
• Polarizability: 42.899708 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -4.7
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7