1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-2-yl)ethan-1-one

• ChemBase ID: 399826
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)CC1OCCNC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CC1CNCCO1
• InChI: InChI=1S/C18H26N2O2S/c1-14-4-2-3-5-17(14)23-16-6-9-20(10-7-16)18(21)12-15-13-19-8-11-22-15/h2-5,15-16,19H,6-13H2,1H3
• InChIKey: GVJUWUSRIXZOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-2-yl)ethanone
• Synonyms: 2-(2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.018938
• LogD (pH = 7.4): 0.6698917
• Log P: 1.7477587
• Molar Refractivity: 95.2572 cm^3
• Polarizability: 37.363274 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.21
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4