N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase ID: 730905
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N(C(=O)c1occc1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C23H32N4O2/c1-25-12-8-21(9-13-25)26-14-6-20(7-15-26)18-27(17-19-4-10-24-11-5-19)23(28)22-3-2-16-29-22/h2-5,10-11,16,20-21H,6-9,12-15,17-18H2,1H3
• InChIKey: KVUQPGCZQJZWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• Synonyms: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.841868
• LogD (pH = 7.4): -1.4074471
• Log P: 1.3524985
• Molar Refractivity: 115.4966 cm^3
• Polarizability: 44.25932 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: 1.12
• LOG S: -1.49
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6