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

• ChemBase ID: 695804
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: C1(C(=O)N(CCn2nccc2)C)CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C18H31N5O/c1-20-11-6-17(7-12-20)22-9-3-5-16(15-22)18(24)21(2)13-14-23-10-4-8-19-23/h4,8,10,16-17H,3,5-7,9,11-15H2,1-2H3
• InChIKey: NMMQSFHJSGOTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(1-methylpiperidin-4-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-(1-methylpiperidin-4-yl)-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N,1'-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.826986
• LogD (pH = 7.4): -2.6561794
• Log P: 0.31598416
• Molar Refractivity: 108.2751 cm^3
• Polarizability: 37.562965 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.75
• LOG S: -2.27
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5