methyl 2-[N-methyl-1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]acetate

• ChemBase ID: 608381
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(=O)(N(CC(=O)OC)C)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: COC(=O)CN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C)C
• InChI: InChI=1S/C22H33N3O4/c1-23-11-7-18(8-12-23)25-13-9-19(10-14-25)29-20-6-4-5-17(15-20)22(27)24(2)16-21(26)28-3/h4-6,15,18-19H,7-14,16H2,1-3H3
• InChIKey: WVTFUKRWGCIUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[N-methyl-1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• IUPAC Traditional name: methyl 2-[N-methyl-1-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• Synonyms: methyl N-methyl-N-{3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzoyl}glycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.188282
• LogD (pH = 7.4): -1.6258681
• Log P: 0.7910566
• Molar Refractivity: 113.1489 cm^3
• Polarizability: 43.82745 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.84
• LOG S: -1.77
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6