4-[2-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase ID: 439766
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: c1(ncc(s1)CN1C(CCc2ccc(cc2)O)CCCC1)N(C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H27N3OS/c1-21(2)19-20-13-18(24-19)14-22-12-4-3-5-16(22)9-6-15-7-10-17(23)11-8-15/h7-8,10-11,13,16,23H,3-6,9,12,14H2,1-2H3
• InChIKey: NHMIGMNKVHUKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.325922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3331057
• LogD (pH = 7.4): 2.8976188
• Log P: 4.3400526
• Molar Refractivity: 101.2568 cm^3
• Polarizability: 38.565865 Å^3
• Polar Surface Area: 39.6 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: 2.85
• LOG S: -2.56
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6