(3R,4R)-4-(morpholin-4-yl)-1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-ol

• ChemBase ID: 734158
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: s1c2c(c3c1cccc3)cccc2CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C22H26N2O2S/c25-20-15-23(9-8-19(20)24-10-12-26-13-11-24)14-16-4-3-6-18-17-5-1-2-7-21(17)27-22(16)18/h1-7,19-20,25H,8-15H2/t19-,20-/m1/s1
• InChIKey: CFYJWSDMYASDNY-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80159765
• LogD (pH = 7.4): 1.0132955
• Log P: 3.0042613
• Molar Refractivity: 109.7978 cm^3
• Polarizability: 45.384808 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -2.3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3