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

• ChemBase ID: 574041
• Molecular Formular: C20H30N4O3S
• Molecular Mass: 406.5422
• Monoisotopic Mass: 406.20386184
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)C1CC1)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O3S/c25-20(22-14-16-3-1-9-21-13-16)17-4-2-10-23(15-17)18-7-11-24(12-8-18)28(26,27)19-5-6-19/h1,3,9,13,17-19H,2,4-8,10-12,14-15H2,(H,22,25)
• InChIKey: SPHQMGCNUASYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(cyclopropylsulfonyl)-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): -3.31053
• LogD (pH = 7.4): -1.5815679
• Log P: -0.13859604
• Molar Refractivity: 108.1727 cm^3
• Polarizability: 42.93237 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -1.17
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5