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

• ChemBase ID: 374839
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: c1(C(=O)NCC2CN(Cc3sc(nc3)C)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C20H27N3O3S/c1-14-21-11-16(27-14)13-23-9-5-6-15(12-23)10-22-20(24)17-7-4-8-18(25-2)19(17)26-3/h4,7-8,11,15H,5-6,9-10,12-13H2,1-3H3,(H,22,24)
• InChIKey: ONKVGONZQODBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6998777
• LogD (pH = 7.4): 1.0736954
• Log P: 1.8999532
• Molar Refractivity: 107.1756 cm^3
• Polarizability: 41.03589 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: 1.98
• LOG S: -3.76
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5