N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 411796
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: C(=O)(C1c2c(CC1)cccc2)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C16H21NO2/c18-13-8-6-12(7-9-13)17-16(19)15-10-5-11-3-1-2-4-14(11)15/h1-4,12-13,15,18H,5-10H2,(H,17,19)/t12-,13-,15?
• InChIKey: QXEBHJVRVMQSDK-JOQLWKCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115729
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0329611
• LogD (pH = 7.4): 2.0329614
• Log P: 2.0329614
• Molar Refractivity: 74.5817 cm^3
• Polarizability: 29.107397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.53
• LOG S: -2.4
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2