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

• ChemBase ID: 611821
• Molecular Formular: C22H28ClN5O
• Molecular Mass: 413.94362
• Monoisotopic Mass: 413.19823822
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(c2ncccc2Cl)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1Cl)NCc1ccccn1
• InChI: InChI=1S/C22H28ClN5O/c23-20-7-3-11-25-21(20)27-13-8-19(9-14-27)28-12-4-5-17(16-28)22(29)26-15-18-6-1-2-10-24-18/h1-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,(H,26,29)
• InChIKey: SLOKDVHTWBVQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.820857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1044683
• LogD (pH = 7.4): 0.2625174
• Log P: 2.3229496
• Molar Refractivity: 115.7794 cm^3
• Polarizability: 44.52695 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.81
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5