N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 507580
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)C1CN(C(=O)CC1)CCN(C)C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1cn(nc1C)C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-13-15(11-21(5)18-13)10-20(4)17(24)14-6-7-16(23)22(12-14)9-8-19(2)3/h11,14H,6-10,12H2,1-5H3
• InChIKey: WPVZABXJMHVAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(dimethylamino)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4453368
• LogD (pH = 7.4): -1.6893258
• Log P: -0.5899552
• Molar Refractivity: 105.5837 cm^3
• Polarizability: 35.9855 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.01
• LOG S: -0.03
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5