1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 387589
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCCC)CC1
• Canonical SMILES: CCCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H34N4O2/c1-2-3-9-21(27)25-14-10-20(11-15-25)26-13-6-7-18(17-26)22(28)24-16-19-8-4-5-12-23-19/h4-5,8,12,18,20H,2-3,6-7,9-11,13-17H2,1H3,(H,24,28)
• InChIKey: CFASILGBFKJTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-pentanoylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-pentanoyl-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): -2.1251523
• LogD (pH = 7.4): -0.8104357
• Log P: 1.2675673
• Molar Refractivity: 110.4196 cm^3
• Polarizability: 43.219173 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -1.99
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7