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

• ChemBase ID: 420306
• Molecular Formular: C20H29N3OS
• Molecular Mass: 359.52876
• Monoisotopic Mass: 359.20313356
• SMILES: c1(ncc(s1)CN1CCC(CCc2ccccc2)(CC1)CO)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(s1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H29N3OS/c1-22(2)19-21-14-18(25-19)15-23-12-10-20(16-24,11-13-23)9-8-17-6-4-3-5-7-17/h3-7,14,24H,8-13,15-16H2,1-2H3
• InChIKey: LSVDJXZHKOFXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.105206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95660746
• LogD (pH = 7.4): 2.7281356
• Log P: 3.677771
• Molar Refractivity: 105.7325 cm^3
• Polarizability: 40.424763 Å^3
• Polar Surface Area: 39.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.04
• Polar Surface Area: 39.6 Å^2