methyl 4-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}benzoate

• ChemBase ID: 522973
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C(=O)(c1ccc(CN(CC2CCN(CCc3c(OC)cccc3)CC2)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H34N2O3/c1-26(18-20-8-10-23(11-9-20)25(28)30-3)19-21-12-15-27(16-13-21)17-14-22-6-4-5-7-24(22)29-2/h4-11,21H,12-19H2,1-3H3
• InChIKey: LHDWCFGSLYSFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0974648
• LogD (pH = 7.4): 0.9110984
• Log P: 4.2609897
• Molar Refractivity: 122.7259 cm^3
• Polarizability: 47.532654 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.47
• LOG S: -3.46
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8