1-{[benzyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase ID: 599368
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: C(=O)(N(Cc1nccs1)Cc1ccccc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N(Cc1nccs1)Cc1ccccc1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H24N4O2S/c20-19(25)16-6-9-22(10-7-16)14-18(24)23(13-17-21-8-11-26-17)12-15-4-2-1-3-5-15/h1-5,8,11,16H,6-7,9-10,12-14H2,(H2,20,25)
• InChIKey: ANAWQICANVIAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[benzyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[benzyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide
• Synonyms: 1-{2-[benzyl(1,3-thiazol-2-ylmethyl)amino]-2-oxoethyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.039011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84393466
• LogD (pH = 7.4): 0.5812907
• Log P: 0.7556358
• Molar Refractivity: 101.653 cm^3
• Polarizability: 39.338585 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.41
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 7