N-(3-methylphenyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide

• ChemBase ID: 692251
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H34N4O2/c1-18-6-4-8-20(16-18)24-23(29)26-14-9-21(10-15-26)27-13-5-7-19(17-27)22(28)25-11-2-3-12-25/h4,6,8,16,19,21H,2-3,5,7,9-15,17H2,1H3,(H,24,29)
• InChIKey: OVLSBRJWQRCXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-methylphenyl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carboxamide
• Synonyms: N-(3-methylphenyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.429843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.235921
• LogD (pH = 7.4): 0.075581245
• Log P: 2.1402154
• Molar Refractivity: 117.2679 cm^3
• Polarizability: 44.438385 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -4.2
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3