methyl 4-[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase ID: 469226
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H31N3O4/c1-23(15-12-18-7-3-4-13-22-18)19(25)9-8-17-6-5-14-24(16-17)20(26)10-11-21(27)28-2/h3-4,7,13,17H,5-6,8-12,14-16H2,1-2H3
• InChIKey: FNVVJYGBKBXDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5937763
• LogD (pH = 7.4): 0.6371655
• Log P: 0.63774997
• Molar Refractivity: 105.6512 cm^3
• Polarizability: 41.37005 Å^3
• Polar Surface Area: 79.81 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: 0.41
• LOG S: -3.16
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 9