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

• ChemBase ID: 543533
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)C(C)C)CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O2/c1-16(2)21(27)24-12-8-19(9-13-24)25-11-5-6-17(15-25)20(26)23-14-18-7-3-4-10-22-18/h3-4,7,10,16-17,19H,5-6,8-9,11-15H2,1-2H3,(H,23,26)
• InChIKey: PZUDJYDAZBODLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methylpropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2-methylpropanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-isobutyryl-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4713035
• LogD (pH = 7.4): -1.1565866
• Log P: 0.9214162
• Molar Refractivity: 105.7921 cm^3
• Polarizability: 41.378124 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: 0.77
• LOG S: -1.27
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5