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

• ChemBase ID: 855599
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H32N2O4/c1-22(20(24)10-11-21(25)27-3)15-18-5-4-13-23(16-18)14-12-17-6-8-19(26-2)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: MHAHMGGTVODQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.42
• LOG S: -2.52
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.4918529
• LogD (pH = 7.4): 0.03224049
• Log P: 1.7722473
• Molar Refractivity: 105.9228 cm^3
• Polarizability: 41.324062 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 4