N-(2-methoxyethyl)-3-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 769988
• Molecular Formular: C21H34N2O5
• Molecular Mass: 394.50506
• Monoisotopic Mass: 394.2467722
• SMILES: c1(c(c(CN2CCC(CCC(=O)NCCOC)CC2)ccc1OC)OC)OC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C21H34N2O5/c1-25-14-11-22-19(24)8-5-16-9-12-23(13-10-16)15-17-6-7-18(26-2)21(28-4)20(17)27-3/h6-7,16H,5,8-15H2,1-4H3,(H,22,24)
• InChIKey: YDXHXEDSZPASPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(2-methoxyethyl)-3-[1-(2,3,4-trimethoxybenzyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.711795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0507905
• LogD (pH = 7.4): 0.72165453
• Log P: 1.5176675
• Molar Refractivity: 109.3107 cm^3
• Polarizability: 42.69065 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -2.35
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7