(3S,4S)-4-methyl-1-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}piperidine-3,4-diol

• ChemBase ID: 719908
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)C1CCc2c(CC1)cccc2
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C1CCc2c(CC1)cccc2
• InChI: InChI=1S/C17H25NO2/c1-17(20)10-11-18(12-16(17)19)15-8-6-13-4-2-3-5-14(13)7-9-15/h2-5,15-16,19-20H,6-12H2,1H3/t16-,17-/m0/s1
• InChIKey: JHRGLHLISFAANR-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-4-methyl-1-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}piperidine-3,4-diol
• Synonyms: (3S*,4S*)-4-methyl-1-(6,7,8,9-tetrahydro-5H-benzocyclohepten-7-yl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3165588
• LogD (pH = 7.4): -0.14694032
• Log P: 2.1004384
• Molar Refractivity: 80.9971 cm^3
• Polarizability: 31.741123 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -2.17
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1