N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 640090
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: C(=O)(N(Cc1nc(cs1)C)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-12-23-17(20-13)11-21(2)18(22)15-6-3-5-14(9-15)16-7-4-8-19-10-16/h3,5-6,9,12,16,19H,4,7-8,10-11H2,1-2H3
• InChIKey: ZQXWPZKSLMNJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1741418
• LogD (pH = 7.4): -0.43053833
• Log P: 2.0420594
• Molar Refractivity: 94.0133 cm^3
• Polarizability: 35.893703 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.52
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4