methyl 2-[N-methyl-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate

• ChemBase ID: 539606
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: c1(C(=O)N(CC(=O)OC)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: COC(=O)CN(C(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C23H29N3O4/c1-17-4-5-21(20(14-17)23(28)25(2)16-22(27)29-3)30-19-8-12-26(13-9-19)15-18-6-10-24-11-7-18/h4-7,10-11,14,19H,8-9,12-13,15-16H2,1-3H3
• InChIKey: IGEVQSYYRHNDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[N-methyl-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• IUPAC Traditional name: methyl 2-[N-methyl-1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]acetate
• Synonyms: methyl N-methyl-N-(5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)glycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6579501
• LogD (pH = 7.4): 1.1044879
• Log P: 1.7844726
• Molar Refractivity: 115.1947 cm^3
• Polarizability: 44.278988 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.0
• LOG S: -3.01
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7