N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methylbenzamide

• ChemBase ID: 661761
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)c1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H34N2O3/c1-20-8-10-22(11-9-20)25(28)27(16-17-29-2)18-21-12-14-26(15-13-21)19-23-6-4-5-7-24(23)30-3/h4-11,21H,12-19H2,1-3H3
• InChIKey: IADLMRVCHLJDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methylbenzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methylbenzamide
• Synonyms: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99818844
• LogD (pH = 7.4): 2.7629397
• Log P: 3.7918928
• Molar Refractivity: 122.3594 cm^3
• Polarizability: 46.944126 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -3.7
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7