ethyl 4-({1-[3-(4-phenylbutanamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 512019
• Molecular Formular: C29H40N4O3
• Molecular Mass: 492.6529
• Monoisotopic Mass: 492.31004116
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3cc(NC(=O)CCCc4ccccc4)ccc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C29H40N4O3/c1-2-36-29(35)33-20-16-25(17-21-33)30-24-14-18-32(19-15-24)27-12-7-11-26(22-27)31-28(34)13-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-12,22,24-25,30H,2,6,10,13-21H2,1H3,(H,31,34)
• InChIKey: ISRSEFIQMYICDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({1-[3-(4-phenylbutanamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({1-[3-(4-phenylbutanamido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1-{3-[(4-phenylbutanoyl)amino]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6799785
• LogD (pH = 7.4): 1.0909693
• Log P: 3.916035
• Molar Refractivity: 145.5244 cm^3
• Polarizability: 55.53647 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.99
• LOG S: -7.76
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8