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

• ChemBase ID: 505347
• Molecular Formular: C22H32N2OS
• Molecular Mass: 372.56728
• Monoisotopic Mass: 372.22353465
• SMILES: n1c(csc1CN1CCC(CC1)(CO)CCCc1ccccc1)C(C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H32N2OS/c1-18(2)20-16-26-21(23-20)15-24-13-11-22(17-25,12-14-24)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,16,18,25H,6,9-15,17H2,1-2H3
• InChIKey: SNNQNUUCGUIGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6426432
• LogD (pH = 7.4): 4.2848177
• Log P: 4.645665
• Molar Refractivity: 109.7674 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: -4.91
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7