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

• ChemBase ID: 421402
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)Cc2cnccc2)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)Cc1cccnc1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O2/c1-30-13-12-28(25(29)14-20-6-4-10-26-17-20)19-21-7-5-11-27(18-21)24-15-22-8-2-3-9-23(22)16-24/h2-4,6,8-10,17,21,24H,5,7,11-16,18-19H2,1H3
• InChIKey: GOPMNDZWZCSEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.83299387
• LogD (pH = 7.4): 0.5459615
• Log P: 2.6285093
• Molar Refractivity: 120.3855 cm^3
• Polarizability: 46.623245 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.5
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7