1-(1-benzyl-1H-pyrazole-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 352844
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(C(=O)N2CC(N(Cc3ccncc3)CC)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cnn(c1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C24H29N5O/c1-2-27(16-21-10-12-25-13-11-21)23-9-6-14-28(19-23)24(30)22-15-26-29(18-22)17-20-7-4-3-5-8-20/h3-5,7-8,10-13,15,18,23H,2,6,9,14,16-17,19H2,1H3
• InChIKey: LCXWHYQTLXMPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-pyrazole-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1-benzylpyrazole-4-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: 1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11598385
• LogD (pH = 7.4): 1.6337469
• Log P: 2.771389
• Molar Refractivity: 130.8804 cm^3
• Polarizability: 45.555084 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.07
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6