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

• ChemBase ID: 646309
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(COC)(C)C
• Canonical SMILES: COCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C22H36N4O2/c1-22(2,17-28-3)24-21(27)19-7-5-11-26(16-19)20-8-12-25(13-9-20)15-18-6-4-10-23-14-18/h4,6,10,14,19-20H,5,7-9,11-13,15-17H2,1-3H3,(H,24,27)
• InChIKey: JJCDLGZRFVMPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.567431
• LogD (pH = 7.4): -1.5605423
• Log P: 1.019704
• Molar Refractivity: 112.9422 cm^3
• Polarizability: 44.229645 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -1.57
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7