1-ethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase ID: 615805
• Molecular Formular: C23H37N5O
• Molecular Mass: 399.57278
• Monoisotopic Mass: 399.29981083
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H37N5O/c1-2-25-13-15-27(16-14-25)23(29)21-6-4-10-28(19-21)22-7-11-26(12-8-22)18-20-5-3-9-24-17-20/h3,5,9,17,21-22H,2,4,6-8,10-16,18-19H2,1H3
• InChIKey: KGARTSQXGLSIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC Traditional name: 1-ethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• Synonyms: 3-[(4-ethylpiperazin-1-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.5052342
• LogD (pH = 7.4): -2.0895662
• Log P: 0.7971314
• Molar Refractivity: 118.5371 cm^3
• Polarizability: 46.183357 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -1.94