1-[2-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 620194
• Molecular Formular: C20H33N3O2S
• Molecular Mass: 379.55992
• Monoisotopic Mass: 379.22934831
• SMILES: N1(CC(COc2c(CNCCN3CCCC3)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCN1CCCC1
• InChI: InChI=1S/C20H33N3O2S/c24-19(16-23-11-13-26-14-12-23)17-25-20-6-2-1-5-18(20)15-21-7-10-22-8-3-4-9-22/h1-2,5-6,19,21,24H,3-4,7-17H2
• InChIKey: FHUXTPLFSLRESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-({[2-(1-pyrrolidinyl)ethyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.901901
• LogD (pH = 7.4): -0.7367268
• Log P: 1.5478337
• Molar Refractivity: 110.671 cm^3
• Polarizability: 43.592316 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -1.27
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10