methyl 4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase ID: 789349
• Molecular Formular: C20H35N3O4
• Molecular Mass: 381.5096
• Monoisotopic Mass: 381.26275662
• SMILES: N1(C(=O)CCC(=O)OC)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCC(=O)OC
• InChI: InChI=1S/C20H35N3O4/c1-3-22-12-4-5-17(22)15-21-18(24)7-6-16-10-13-23(14-11-16)19(25)8-9-20(26)27-2/h16-17H,3-15H2,1-2H3,(H,21,24)
• InChIKey: OYDANSONVAEXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC Traditional name: methyl 4-[4-(2-{[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate
• Synonyms: methyl 4-[4-(3-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-3-oxopropyl)-1-piperidinyl]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.962844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7617726
• LogD (pH = 7.4): -1.1018473
• Log P: 0.35185185
• Molar Refractivity: 104.1775 cm^3
• Polarizability: 40.84283 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -2.49
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8