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

• ChemBase ID: 651417
• Molecular Formular: C23H37N3O4
• Molecular Mass: 419.55758
• Monoisotopic Mass: 419.27840668
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(C(=O)CCC(=O)OC)CCN(C)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)Cc1ccccc1OC)CCN(C)C
• InChI: InChI=1S/C23H37N3O4/c1-24(2)14-15-26(22(27)11-12-23(28)30-4)17-19-8-7-13-25(16-19)18-20-9-5-6-10-21(20)29-3/h5-6,9-10,19H,7-8,11-18H2,1-4H3
• InChIKey: LRKJQZLUYDZVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.1683917
• LogD (pH = 7.4): -0.65134907
• Log P: 1.5022305
• Molar Refractivity: 119.1869 cm^3
• Polarizability: 46.606724 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.05
• LOG S: -1.08
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 9