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

• ChemBase ID: 694606
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)[C@@H](NC(=O)C)C
• Canonical SMILES: COCCN(C(=O)[C@@H](NC(=O)C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H35N3O4/c1-17(23-18(2)26)22(27)25(13-14-28-3)15-19-9-11-24(12-10-19)16-20-7-5-6-8-21(20)29-4/h5-8,17,19H,9-16H2,1-4H3,(H,23,26)/t17-/m0/s1
• InChIKey: ZAGAWLKVUZQUJT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)propanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)propanamide
• Synonyms: N~2~-acetyl-N~1~-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N~1~-(2-methoxyethyl)-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9059258
• LogD (pH = 7.4): -0.14117613
• Log P: 0.88777804
• Molar Refractivity: 113.9451 cm^3
• Polarizability: 44.37926 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -1.45
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8