methyl 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]propanoate

• ChemBase ID: 830546
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)CCC(=O)OC
• Canonical SMILES: CCN(C(=O)CCC(=O)OC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H34N2O3/c1-4-24(21(25)9-10-22(26)27-3)17-19-11-14-23(15-12-19)16-13-20-8-6-5-7-18(20)2/h5-8,19H,4,9-17H2,1-3H3
• InChIKey: VYKXBUJLNHRCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]propanoate
• IUPAC Traditional name: methyl 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]propanoate
• Synonyms: methyl 4-[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.56108224
• LogD (pH = 7.4): 0.87782484
• Log P: 2.7585912
• Molar Refractivity: 109.3482 cm^3
• Polarizability: 42.40946 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -3.27
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8