(2S)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-2-carboxamide

• ChemBase ID: 575521
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1n(cc(c1)CCCN(C(=O)[C@H]1NCCCC1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)[C@@H]1CCCCN1
• InChI: InChI=1S/C14H24N4O/c1-17(14(19)13-7-3-4-8-15-13)9-5-6-12-10-16-18(2)11-12/h10-11,13,15H,3-9H2,1-2H3/t13-/m0/s1
• InChIKey: YKKDMIMQGHEWSU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-2-carboxamide
• Synonyms: (2S)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.136933
• LogD (pH = 7.4): -0.6258977
• Log P: 0.8733998
• Molar Refractivity: 87.1529 cm^3
• Polarizability: 29.317368 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.11
• LOG S: -2.53
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5