methyl 4-(4-{1-[2-(dimethylamino)-N-methylacetamido]-2-phenylethyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase ID: 316149
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCC(=O)OC)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)C(N(C(=O)CN(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C23H35N3O4/c1-24(2)17-22(28)25(3)20(16-18-8-6-5-7-9-18)19-12-14-26(15-13-19)21(27)10-11-23(29)30-4/h5-9,19-20H,10-17H2,1-4H3
• InChIKey: YNMHZJJVIQNTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{1-[2-(dimethylamino)-N-methylacetamido]-2-phenylethyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(4-{1-[2-(dimethylamino)-N-methylacetamido]-2-phenylethyl}piperidin-1-yl)-4-oxobutanoate
• Synonyms: methyl 4-(4-{1-[(N,N-dimethylglycyl)(methyl)amino]-2-phenylethyl}-1-piperidinyl)-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9238459
• LogD (pH = 7.4): 0.71306807
• Log P: 1.0665216
• Molar Refractivity: 116.9288 cm^3
• Polarizability: 45.619972 Å^3
• Polar Surface Area: 70.16 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: 1.72
• LOG S: -1.46
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 8