{1-[(dimethyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol

• ChemBase ID: 792804
• Molecular Formular: C16H28N2O2S
• Molecular Mass: 312.47072
• Monoisotopic Mass: 312.18714915
• SMILES: c1(nc(sc1C)C)CN1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1nc(sc1C)C
• InChI: InChI=1S/C16H28N2O2S/c1-13-15(17-14(2)21-13)10-18-8-4-6-16(11-18,12-19)7-5-9-20-3/h19H,4-12H2,1-3H3
• InChIKey: PSOQYUQQZAYNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(dimethyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(dimethyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl}methanol
• Synonyms: [1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30759537
• LogD (pH = 7.4): 1.3847235
• Log P: 1.8319867
• Molar Refractivity: 87.4522 cm^3
• Polarizability: 33.994057 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.43
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7