[3-(2-methoxyethyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase ID: 501747
• Molecular Formular: C17H29N3O2S
• Molecular Mass: 339.49606
• Monoisotopic Mass: 339.19804818
• SMILES: c1(ncc(s1)CN1CC(CO)(CCC1)CCOC)N1CCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H29N3O2S/c1-22-10-6-17(14-21)5-4-7-19(13-17)12-15-11-18-16(23-15)20-8-2-3-9-20/h11,21H,2-10,12-14H2,1H3
• InChIKey: NZCIJYFSDOVKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7119291
• LogD (pH = 7.4): 1.0609875
• Log P: 1.8675513
• Molar Refractivity: 95.1034 cm^3
• Polarizability: 36.41146 Å^3
• Polar Surface Area: 48.83 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: 0.11
• LOG S: -0.76
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 7