1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 623573
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccco1)NCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c27-21(24-15-18-6-1-2-10-23-18)17-5-3-11-26(16-17)19-8-12-25(13-9-19)22(28)20-7-4-14-29-20/h1-2,4,6-7,10,14,17,19H,3,5,8-9,11-13,15-16H2,(H,24,27)
• InChIKey: WAQVDNRMGDUKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2-furoyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7708833
• LogD (pH = 7.4): -1.3805032
• Log P: 0.59231514
• Molar Refractivity: 109.6521 cm^3
• Polarizability: 42.117485 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -1.28
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5