ethyl 2-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]amino}acetate

• ChemBase ID: 556486
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C21H33N3O3/c1-4-27-20(25)14-22-21(26)23(3)15-18-9-7-12-24(16-18)13-11-19-10-6-5-8-17(19)2/h5-6,8,10,18H,4,7,9,11-16H2,1-3H3,(H,22,26)
• InChIKey: SOMRVNOLPHLROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]amino}acetate
• Synonyms: ethyl N-{[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99431103
• LogD (pH = 7.4): 0.40966067
• Log P: 2.343399
• Molar Refractivity: 108.0141 cm^3
• Polarizability: 41.704777 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.41
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7