1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 511933
• Molecular Formular: C15H27NO2S
• Molecular Mass: 285.44538
• Monoisotopic Mass: 285.17625011
• SMILES: N1(C(=O)CCSC)CC(OCC1)CC1CCCCC1
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C15H27NO2S/c1-19-10-7-15(17)16-8-9-18-14(12-16)11-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3
• InChIKey: YGCPOWLAGHCCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 2-(cyclohexylmethyl)-4-[3-(methylthio)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7973719
• LogD (pH = 7.4): 2.7973719
• Log P: 2.7973719
• Molar Refractivity: 80.5082 cm^3
• Polarizability: 31.859848 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.65
• LOG S: -3.19
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4