[(3S,5R)-5-[(dimethylamino)methyl]-1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl]methanol

• ChemBase ID: 462362
• Molecular Formular: C22H28N2OS
• Molecular Mass: 368.53552
• Monoisotopic Mass: 368.19223453
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C22H28N2OS/c1-23(2)11-16-10-17(15-25)13-24(12-16)14-18-6-5-8-20-19-7-3-4-9-21(19)26-22(18)20/h3-9,16-17,25H,10-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GDDFNYVDSFFTHR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-5-[(dimethylamino)methyl]-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-5-[(dimethylamino)methyl]-1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl]methanol
• Synonyms: {(3S*,5R*)-1-(dibenzo[b,d]thien-4-ylmethyl)-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6463506
• LogD (pH = 7.4): -0.25849012
• Log P: 3.3850648
• Molar Refractivity: 110.6469 cm^3
• Polarizability: 45.482124 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -5.28
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5