3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 694505
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(c(ncs1)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1scnc1C
• InChI: InChI=1S/C17H20N2O2S/c1-12-16(22-11-18-12)10-19-7-3-6-15(9-19)13-4-2-5-14(8-13)17(20)21/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: ABBMUIVGHKAWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7730076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10811733
• LogD (pH = 7.4): 0.1087839
• Log P: 0.11251226
• Molar Refractivity: 88.1495 cm^3
• Polarizability: 33.551716 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.74
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4