1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol

• ChemBase ID: 370545
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: c1(C(=O)N2CCC(CC2)C(CCc2ccccc2)O)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O)C
• InChI: InChI=1S/C20H27N3O2S/c1-14-18(26-20(21-2)22-14)19(25)23-12-10-16(11-13-23)17(24)9-8-15-6-4-3-5-7-15/h3-7,16-17,24H,8-13H2,1-2H3,(H,21,22)
• InChIKey: SFQQOPGSRDEDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-{1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-yl}-3-phenylpropan-1-ol
• Synonyms: 1-(1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-4-piperidinyl)-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6468093
• LogD (pH = 7.4): 2.6469967
• Log P: 2.6469991
• Molar Refractivity: 106.362 cm^3
• Polarizability: 39.83759 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -3.2
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6