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

• ChemBase ID: 782917
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)(C)C
• InChI: InChI=1S/C22H36N4O/c1-4-22(2,3)24-21(27)19-6-5-13-26(17-19)20-9-14-25(15-10-20)16-18-7-11-23-12-8-18/h7-8,11-12,19-20H,4-6,9-10,13-17H2,1-3H3,(H,24,27)
• InChIKey: FVAHRKDQODJHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.956922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7304544
• LogD (pH = 7.4): -0.66355723
• Log P: 1.9460099
• Molar Refractivity: 111.1713 cm^3
• Polarizability: 43.5472 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: 1.88
• LOG S: -2.22
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6