N-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase ID: 554824
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H32N4O/c1-23-9-3-4-17(15-23)16-24-10-12-25(13-11-24)21(26)22-20-8-7-18-5-2-6-19(18)14-20/h7-8,14,17H,2-6,9-13,15-16H2,1H3,(H,22,26)
• InChIKey: DAHHSLYWMNYHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7303705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6118683
• LogD (pH = 7.4): 0.61344033
• Log P: 2.7085316
• Molar Refractivity: 108.4927 cm^3
• Polarizability: 40.998127 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.15
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3