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

• ChemBase ID: 633320
• Molecular Formular: C25H41N5O
• Molecular Mass: 427.62594
• Monoisotopic Mass: 427.33111096
• SMILES: N1(C2CCN(CC2)CCC)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H41N5O/c1-2-12-28-13-7-23(8-14-28)30-17-9-24(10-18-30)29-15-5-22(6-16-29)25(31)27-20-21-4-3-11-26-19-21/h3-4,11,19,22-24H,2,5-10,12-18,20H2,1H3,(H,27,31)
• InChIKey: QPIQEPNCLNOBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1''-propyl-N-(3-pyridinylmethyl)-1,4':1',4''-terpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.5466866
• LogD (pH = 7.4): -3.4561217
• Log P: 1.1197568
• Molar Refractivity: 127.7194 cm^3
• Polarizability: 49.87131 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.1
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 5