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

• ChemBase ID: 561700
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1cocc1)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H32N4O2/c1-25(15-20-8-13-29-18-20)23(28)21-5-3-10-27(17-21)22-6-11-26(12-7-22)16-19-4-2-9-24-14-19/h2,4,8-9,13-14,18,21-22H,3,5-7,10-12,15-17H2,1H3
• InChIKey: RYAFKIMXOBDIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1375406
• LogD (pH = 7.4): -1.2450765
• Log P: 1.4579226
• Molar Refractivity: 114.8644 cm^3
• Polarizability: 44.466927 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -1.96
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6