1-(1-propanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 570000
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O2/c1-2-19(25)23-11-7-18(8-12-23)24-10-4-6-17(15-24)20(26)22-14-16-5-3-9-21-13-16/h3,5,9,13,17-18H,2,4,6-8,10-12,14-15H2,1H3,(H,22,26)
• InChIKey: GKMHCWJNDXCFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-propanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-propanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-propionyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.153289
• LogD (pH = 7.4): -1.8037195
• Log P: 0.29695803
• Molar Refractivity: 101.7398 cm^3
• Polarizability: 39.536728 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -0.87
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5