6-methyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 376562
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-13-2-3-16(18(25)22-13)19(26)23-7-4-14(5-8-23)17-20-6-9-24(17)10-15-11-27-12-21-15/h2-3,6,9,11-12,14H,4-5,7-8,10H2,1H3,(H,22,25)
• InChIKey: NGKZENHRNVJQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-3-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 6-methyl-3-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24576373
• LogD (pH = 7.4): 0.38173366
• Log P: 0.40929794
• Molar Refractivity: 104.9415 cm^3
• Polarizability: 38.889126 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -2.67
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4