1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol

• ChemBase ID: 418759
• Molecular Formular: C23H30N2O2S
• Molecular Mass: 398.5615
• Monoisotopic Mass: 398.20279921
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCSCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C23H30N2O2S/c26-22(17-25-9-8-20-5-1-2-6-21(20)16-25)18-27-23-7-3-4-19(14-23)15-24-10-12-28-13-11-24/h1-7,14,22,26H,8-13,15-18H2
• InChIKey: GAEGVHXSFBDDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-(4-thiomorpholinylmethyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.612612
• LogD (pH = 7.4): 1.8910638
• Log P: 3.2708013
• Molar Refractivity: 118.3278 cm^3
• Polarizability: 46.06624 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -3.22
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7