N-cyclopropyl-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 827618
• Molecular Formular: C24H37N3O
• Molecular Mass: 383.57008
• Monoisotopic Mass: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(c(cc3C)C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cc(C)c(cc1C)C)NC1CC1
• InChI: InChI=1S/C24H37N3O/c1-17-13-19(3)21(14-18(17)2)15-26-11-8-23(9-12-26)27-10-4-5-20(16-27)24(28)25-22-6-7-22/h13-14,20,22-23H,4-12,15-16H2,1-3H3,(H,25,28)
• InChIKey: VSJJCYUNECWJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(2,4,5-trimethylbenzyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.913308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8195412
• LogD (pH = 7.4): 0.5769298
• Log P: 3.593029
• Molar Refractivity: 117.3334 cm^3
• Polarizability: 45.337475 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -3.65
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5