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

• ChemBase ID: 521574
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: n1c(scc1C)CCCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H25N3OS/c1-14-13-24-18(22-14)8-4-10-21-19(23)16-6-2-5-15(11-16)17-7-3-9-20-12-17/h2,5-6,11,13,17,20H,3-4,7-10,12H2,1H3,(H,21,23)
• InChIKey: GJKFCSIONWTRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8724055
• LogD (pH = 7.4): -0.12997633
• Log P: 2.3440573
• Molar Refractivity: 98.571 cm^3
• Polarizability: 37.734447 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -4.32
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6