3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 558305
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCc1nccs1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1nccs1
• InChI: InChI=1S/C19H25N3O3S/c1-25-16-5-2-4-15(12-16)13-22-10-3-7-19(24,18(22)23)14-20-8-6-17-21-9-11-26-17/h2,4-5,9,11-12,20,24H,3,6-8,10,13-14H2,1H3
• InChIKey: PSVLVVRJLURJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 3-hydroxy-1-(3-methoxybenzyl)-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7340165
• LogD (pH = 7.4): -0.13253744
• Log P: 1.189371
• Molar Refractivity: 100.8601 cm^3
• Polarizability: 39.351585 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -3.12
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 8