1-(1-methanesulfonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 427509
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)C)NCc1cccnc1
• InChI: InChI=1S/C18H28N4O3S/c1-26(24,25)22-10-6-17(7-11-22)21-9-3-5-16(14-21)18(23)20-13-15-4-2-8-19-12-15/h2,4,8,12,16-17H,3,5-7,9-11,13-14H2,1H3,(H,20,23)
• InChIKey: DBXCZNVIBMQGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methanesulfonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-methanesulfonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(methylsulfonyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0049515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.080473
• LogD (pH = 7.4): -2.351511
• Log P: -0.908539
• Molar Refractivity: 100.7139 cm^3
• Polarizability: 39.98099 Å^3
• Polar Surface Area: 82.61 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: -0.01
• LOG S: -1.98
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4