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

• ChemBase ID: 337738
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CCC(=O)N)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CCC(=O)N)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O3/c1-28-12-11-25(22(27)9-8-21(23)26)16-17-5-4-10-24(15-17)20-13-18-6-2-3-7-19(18)14-20/h2-3,6-7,17,20H,4-5,8-16H2,1H3,(H2,23,26)
• InChIKey: APKHSLFWLXBJKB-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)butanediamide
• IUPAC Traditional name: N'-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N'-(2-methoxyethyl)succinamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3507073
• LogD (pH = 7.4): -1.0516388
• Log P: 1.0297619
• Molar Refractivity: 110.536 cm^3
• Polarizability: 42.81638 Å^3
• Polar Surface Area: 75.87 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: 1.56
• LOG S: -1.95
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8