N-cyclopropyl-1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 783483
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(Cc3c(ccc(c3)OC)OC)CC2)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)OC
• InChI: InChI=1S/C23H35N3O3/c1-28-21-5-6-22(29-2)18(15-21)16-25-11-9-20(10-12-25)26-13-7-17(8-14-26)23(27)24-19-3-4-19/h5-6,15,17,19-20H,3-4,7-14,16H2,1-2H3,(H,24,27)
• InChIKey: MDXSRVBFKADSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1'-(2,5-dimethoxybenzyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7450395
• LogD (pH = 7.4): -0.86097676
• Log P: 1.5815148
• Molar Refractivity: 115.2902 cm^3
• Polarizability: 45.057617 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.23
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5