1-(carbamoylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 381182
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-25-17-10-15-4-2-3-14(15)9-16(17)11-21-19(24)13-5-7-22(8-6-13)12-18(20)23/h9-10,13H,2-8,11-12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: DRIBFXQUWRYCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9103642
• LogD (pH = 7.4): 0.6540572
• Log P: 0.92554164
• Molar Refractivity: 96.9527 cm^3
• Polarizability: 37.27839 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.43
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6