(3S,4S)-4-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)piperidin-3-ol

• ChemBase ID: 664764
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H26N2O2/c1-21-17-8-13-4-2-3-12(13)7-15(17)10-19-9-14-5-6-18-11-16(14)20/h7-8,14,16,18-20H,2-6,9-11H2,1H3/t14-,16+/m0/s1
• InChIKey: HNXAQKJJYIVOEU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-({[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547193
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.834953
• LogD (pH = 7.4): -2.5387015
• Log P: 1.452621
• Molar Refractivity: 84.8875 cm^3
• Polarizability: 33.318256 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.76
• LOG S: -1.81
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 5