1-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 321627
• Molecular Formular: C18H28ClN5O3
• Molecular Mass: 397.89962
• Monoisotopic Mass: 397.18806746
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)c(c[nH]n1)Cl
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C18H28ClN5O3/c1-27-10-6-20-17(25)13-3-2-7-24(12-13)14-4-8-23(9-5-14)18(26)16-15(19)11-21-22-16/h11,13-14H,2-10,12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: ZIQVDORZLXDHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.19715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1678224
• LogD (pH = 7.4): -1.8116267
• Log P: -0.15144973
• Molar Refractivity: 104.4914 cm^3
• Polarizability: 39.73776 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -3.25
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6