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

• ChemBase ID: 398285
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCCCC
• Canonical SMILES: CCCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H36N4O/c1-2-3-4-12-25-14-9-21(10-15-25)26-13-6-8-20(18-26)22(27)24-17-19-7-5-11-23-16-19/h5,7,11,16,20-21H,2-4,6,8-10,12-15,17-18H2,1H3,(H,24,27)
• InChIKey: VVVRSLZMJSBXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4812765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.639086
• LogD (pH = 7.4): -1.1712934
• Log P: 2.1379955
• Molar Refractivity: 111.3163 cm^3
• Polarizability: 43.54743 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -2.85
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8