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

• ChemBase ID: 568828
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: C1(C(=O)N(CCCOC)C)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: COCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H36N4O2/c1-24(12-4-16-28-2)22(27)20-5-3-13-26(18-20)21-8-14-25(15-9-21)17-19-6-10-23-11-7-19/h6-7,10-11,20-21H,3-5,8-9,12-18H2,1-2H3
• InChIKey: PPTGXYIHVSBAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.081427
• LogD (pH = 7.4): -2.1587858
• Log P: 0.6061881
• Molar Refractivity: 113.6473 cm^3
• Polarizability: 44.22939 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.66
• LOG S: -1.3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8