ethyl 1-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase ID: 825421
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(C2CN(CC2)Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(C1)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C23H34N2O2/c1-2-27-22(26)23(16-19-8-9-19)11-14-25(15-12-23)21-10-13-24(18-21)17-20-6-4-3-5-7-20/h3-7,19,21H,2,8-18H2,1H3
• InChIKey: VWKUBMAYWUUZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(1-benzyl-3-pyrrolidinyl)-4-(cyclopropylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19070959
• LogD (pH = 7.4): 1.7077765
• Log P: 3.7257464
• Molar Refractivity: 109.5354 cm^3
• Polarizability: 43.27715 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -2.79
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6