3,5-dimethoxy-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 372639
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: n1c(sc(c1)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C20H27N3O3S/c1-14-21-11-19(27-14)13-23-6-4-5-15(12-23)10-22-20(24)16-7-17(25-2)9-18(8-16)26-3/h7-9,11,15H,4-6,10,12-13H2,1-3H3,(H,22,24)
• InChIKey: VOSDFSYZYZATBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 3,5-dimethoxy-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7119436
• LogD (pH = 7.4): 1.061902
• Log P: 1.8999532
• Molar Refractivity: 107.1756 cm^3
• Polarizability: 41.03238 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.94
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5