methyl 4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-oxobutanoate

• ChemBase ID: 473944
• Molecular Formular: C16H31N3O3
• Molecular Mass: 313.43564
• Monoisotopic Mass: 313.23654187
• SMILES: N1(C(=O)CCC(=O)OC)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)N(CCCN(C)C)C
• InChI: InChI=1S/C16H31N3O3/c1-17(2)10-6-11-18(3)14-7-5-12-19(13-14)15(20)8-9-16(21)22-4/h14H,5-13H2,1-4H3
• InChIKey: WHCCQFYXACSTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-4-oxobutanoate
• Synonyms: methyl 4-{3-[[3-(dimethylamino)propyl](methyl)amino]-1-piperidinyl}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.406508
• LogD (pH = 7.4): -2.795366
• Log P: -0.04936607
• Molar Refractivity: 88.0365 cm^3
• Polarizability: 34.50317 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: 0.52
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7