2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase ID: 818815
• Molecular Formular: C20H25N7OS
• Molecular Mass: 411.5238
• Monoisotopic Mass: 411.18412946
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1nc(sc1)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N7OS/c1-15-7-9-26(10-8-15)12-18-23-24-25-27(18)13-19(28)21-11-17-14-29-20(22-17)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3,(H,21,28)
• InChIKey: RPCAUSVGOPAKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.208802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.93934935
• LogD (pH = 7.4): 1.8476049
• Log P: 1.8888849
• Molar Refractivity: 135.2988 cm^3
• Polarizability: 43.466995 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.39
• LOG S: -3.79
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7