N-[1-(methylcarbamoyl)cyclohexyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 427525
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H29N3O2/c1-21-19(25)20(10-3-2-4-11-20)23-18(24)16-8-5-7-15(13-16)17-9-6-12-22-14-17/h5,7-8,13,17,22H,2-4,6,9-12,14H2,1H3,(H,21,25)(H,23,24)
• InChIKey: JXVHVPOTHIZSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(methylcarbamoyl)cyclohexyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[1-(methylcarbamoyl)cyclohexyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-{1-[(methylamino)carbonyl]cyclohexyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.959694
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0633855
• LogD (pH = 7.4): -0.32053375
• Log P: 2.1527152
• Molar Refractivity: 99.2346 cm^3
• Polarizability: 38.29689 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.6
• LOG S: -3.07
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4