2-methoxy-N-[3-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 499484
• Molecular Formular: C25H30N4O2S
• Molecular Mass: 450.5963
• Monoisotopic Mass: 450.20894722
• SMILES: n1c(csc1C)C(NC1CCN(c2cc(NC(=O)c3c(OC)cccc3)ccc2)CC1)C
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NC(c1csc(n1)C)C
• InChI: InChI=1S/C25H30N4O2S/c1-17(23-16-32-18(2)27-23)26-19-11-13-29(14-12-19)21-8-6-7-20(15-21)28-25(30)22-9-4-5-10-24(22)31-3/h4-10,15-17,19,26H,11-14H2,1-3H3,(H,28,30)
• InChIKey: KPEIJGXEAMXAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[3-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2-methoxy-N-[3-(4-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.151638
• LogD (pH = 7.4): 2.8728755
• Log P: 3.815828
• Molar Refractivity: 130.8731 cm^3
• Polarizability: 49.40804 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -5.93
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6