1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 406111
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)C=C(C)C
• Canonical SMILES: CC(=CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)14-21(27)26-12-7-20(8-13-26)25-10-5-19(6-11-25)22(28)24-16-18-4-3-9-23-15-18/h3-4,9,14-15,19-20H,5-8,10-13,16H2,1-2H3,(H,24,28)
• InChIKey: DHUBSOQPUWRWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(3-methyl-2-butenoyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5659168
• LogD (pH = 7.4): -1.0564082
• Log P: 0.826804
• Molar Refractivity: 111.8701 cm^3
• Polarizability: 42.97684 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: 0.35
• LOG S: -3.74
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5