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

• ChemBase ID: 619873
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H33N5O/c27-21(25-13-8-22-9-14-25)19-4-2-10-26(17-19)20-5-11-24(12-6-20)16-18-3-1-7-23-15-18/h1,3,7,15,19-20,22H,2,4-6,8-14,16-17H2
• InChIKey: NHGWSOATVCWLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.8188744
• LogD (pH = 7.4): -3.178166
• Log P: 0.05727555
• Molar Refractivity: 108.4938 cm^3
• Polarizability: 42.496338 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -0.95
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 4