ethyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]piperidine-1-carboxylate

• ChemBase ID: 451946
• Molecular Formular: C26H43N3O3
• Molecular Mass: 445.63792
• Monoisotopic Mass: 445.33044225
• SMILES: N1(C(=O)OCC)CCC(N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C26H43N3O3/c1-5-32-26(30)28-16-12-24(13-17-28)29(18-21(2)3)19-22-10-14-27(15-11-22)20-23-8-6-7-9-25(23)31-4/h6-9,21-22,24H,5,10-20H2,1-4H3
• InChIKey: KVHODWWMJMKROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)amino]piperidine-1-carboxylate
• Synonyms: ethyl 4-(isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7645624
• LogD (pH = 7.4): -0.9154785
• Log P: 3.7184808
• Molar Refractivity: 131.1717 cm^3
• Polarizability: 51.332848 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.7
• LOG S: -4.07
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6