(3R,5S)-N3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 708798
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1[nH]c(c(c1C)CCNC(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H29N5O2/c1-13-4-6-18(7-5-13)24-21(28)17-10-16(11-22-12-17)20(27)23-9-8-19-14(2)25-26-15(19)3/h4-7,16-17,22H,8-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)/t16-,17+/m1/s1
• InChIKey: UDYXYVHZVPAJFZ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R*,5S*)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245116
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.6108701
• LogD (pH = 7.4): -0.13131706
• Log P: 1.4274981
• Molar Refractivity: 111.8408 cm^3
• Polarizability: 41.797462 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.55
• LOG S: -3.32
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6