ethyl 2-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)amino]acetate

• ChemBase ID: 608646
• Molecular Formular: C21H33N3O5
• Molecular Mass: 407.50382
• Monoisotopic Mass: 407.24202117
• SMILES: N1(C(=O)NCC(=O)OCC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H33N3O5/c1-5-29-20(25)14-22-21(26)24-11-6-7-17(15-24)23(2)12-10-16-8-9-18(27-3)19(13-16)28-4/h8-9,13,17H,5-7,10-12,14-15H2,1-4H3,(H,22,26)
• InChIKey: VUYGGJVQZDUWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)amino]acetate
• IUPAC Traditional name: ethyl 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonylamino)acetate
• Synonyms: ethyl N-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}carbonyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6771101
• LogD (pH = 7.4): -0.039510626
• Log P: 1.4698805
• Molar Refractivity: 110.9593 cm^3
• Polarizability: 43.163498 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -3.81
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6