1-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 860561
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H23N3O3/c18-17(23)11-5-7-20(8-6-11)10-15(22)19-16-13-4-2-1-3-12(13)9-14(16)21/h1-4,11,14,16,21H,5-10H2,(H2,18,23)(H,19,22)/t14-,16+/m0/s1
• InChIKey: NGMFWSQAJLVGJC-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.031462
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2245648
• LogD (pH = 7.4): -0.6959683
• Log P: -0.455152
• Molar Refractivity: 86.5506 cm^3
• Polarizability: 33.69824 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.67
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4