methyl 3-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]propanoate

• ChemBase ID: 623230
• Molecular Formular: C19H35N3O3
• Molecular Mass: 353.4995
• Monoisotopic Mass: 353.267842
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCC(=O)OC)CC)CC1
• Canonical SMILES: CCN(C(=O)CCC(=O)OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H35N3O3/c1-4-21(18(23)5-6-19(24)25-3)15-16-7-13-22(14-8-16)17-9-11-20(2)12-10-17/h16-17H,4-15H2,1-3H3
• InChIKey: GOHHYSADHWURSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]propanoate
• IUPAC Traditional name: methyl 3-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]propanoate
• Synonyms: methyl 4-{ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amino}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.825925
• LogD (pH = 7.4): -2.4994848
• Log P: 0.25884157
• Molar Refractivity: 100.3905 cm^3
• Polarizability: 39.2958 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -0.67
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6