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

• ChemBase ID: 494513
• Molecular Formular: C20H32N4O3S
• Molecular Mass: 408.55808
• Monoisotopic Mass: 408.2195119
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H32N4O3S/c1-2-13-28(26,27)24-11-7-19(8-12-24)23-10-4-6-18(16-23)20(25)22-15-17-5-3-9-21-14-17/h3,5,9,14,18-19H,2,4,6-8,10-13,15-16H2,1H3,(H,22,25)
• InChIKey: NERCEBWHLYBNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propane-1-sulfonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(propane-1-sulfonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(propylsulfonyl)-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): -3.0489535
• LogD (pH = 7.4): -1.3199914
• Log P: 0.12298056
• Molar Refractivity: 110.1103 cm^3
• Polarizability: 43.653877 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -1.77
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6