1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 472802
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(C(C(=O)N2CCC(C(=O)NCc3ccc(cc3)C)CC2)N)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C21H29N5O2/c1-13-4-6-16(7-5-13)12-23-20(27)17-8-10-26(11-9-17)21(28)19(22)18-14(2)24-25-15(18)3/h4-7,17,19H,8-12,22H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: FAQCESDBLFFSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-(4-methylbenzyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.752277
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.062011
• LogD (pH = 7.4): 0.5027668
• Log P: 0.79221743
• Molar Refractivity: 110.1601 cm^3
• Polarizability: 41.803364 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -3.17
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5