N-cyclopropyl-1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 593859
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C)NC1CC1
• InChI: InChI=1S/C25H33N3O3/c1-16-3-6-21-17(2)23(31-22(21)15-16)25(30)28-13-9-20(10-14-28)27-11-7-18(8-12-27)24(29)26-19-4-5-19/h3,6,15,18-20H,4-5,7-14H2,1-2H3,(H,26,29)
• InChIKey: ASOSEZNOEIGBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1'-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.890258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9134003
• LogD (pH = 7.4): 0.5991334
• Log P: 2.3594203
• Molar Refractivity: 121.4939 cm^3
• Polarizability: 47.403103 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -5.09
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4