ethyl 4-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 535582
• Molecular Formular: C22H38N4O3
• Molecular Mass: 406.56212
• Monoisotopic Mass: 406.2943911
• SMILES: N1(C(=O)OCC)CCC(N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C22H38N4O3/c1-2-29-22(28)26-15-9-20(10-16-26)25-13-7-19(8-14-25)24-11-5-17(6-12-24)21(27)23-18-3-4-18/h17-20H,2-16H2,1H3,(H,23,27)
• InChIKey: YEWQJSZMANTUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• Synonyms: ethyl 4-[(cyclopropylamino)carbonyl]-1,4':1',4''-terpiperidine-1''-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.881209
• LogD (pH = 7.4): -2.3351223
• Log P: 0.40218377
• Molar Refractivity: 113.8457 cm^3
• Polarizability: 44.506126 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.55
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4