N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-acetamido-N-(2-methoxyethyl)propanamide

• ChemBase ID: 539983
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CCNC(=O)C)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CCNC(=O)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H35N3O3/c1-18(27)24-10-9-23(28)26(12-13-29-2)17-19-6-5-11-25(16-19)22-14-20-7-3-4-8-21(20)15-22/h3-4,7-8,19,22H,5-6,9-17H2,1-2H3,(H,24,27)
• InChIKey: GZBBBZMBBJLHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-acetamido-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-acetamido-N-(2-methoxyethyl)propanamide
• Synonyms: N~3~-acetyl-N~1~-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N~1~-(2-methoxyethyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.850452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.236898
• LogD (pH = 7.4): -0.9378296
• Log P: 1.1435713
• Molar Refractivity: 115.3234 cm^3
• Polarizability: 44.65696 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -2.53
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8