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

• ChemBase ID: 772614
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(CC(C(=O)NCC=C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: C=CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O/c1-2-9-22-20(25)18-4-3-12-24(16-18)19-7-13-23(14-8-19)15-17-5-10-21-11-6-17/h2,5-6,10-11,18-19H,1,3-4,7-9,12-16H2,(H,22,25)
• InChIKey: HLERGTQFAYACJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-allyl-1'-(4-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.919732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.573055
• LogD (pH = 7.4): -1.6703478
• Log P: 1.1007776
• Molar Refractivity: 102.0044 cm^3
• Polarizability: 39.62024 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.64
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6