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

• ChemBase ID: 577327
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1(CC(C(=O)NCCC(C)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CC(CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H36N4O/c1-18(2)5-12-24-22(27)20-4-3-13-26(17-20)21-8-14-25(15-9-21)16-19-6-10-23-11-7-19/h6-7,10-11,18,20-21H,3-5,8-9,12-17H2,1-2H3,(H,24,27)
• InChIKey: VQUFCQRUZWXMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.1666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6915138
• LogD (pH = 7.4): -0.7646014
• Log P: 1.980446
• Molar Refractivity: 111.2639 cm^3
• Polarizability: 43.5472 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.57
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6