5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase ID: 856081
• Molecular Formular: C24H35N3O3S
• Molecular Mass: 445.618
• Monoisotopic Mass: 445.239913
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Sc3ccc(cc3)C)CC2)C1)CCN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C24H35N3O3S/c1-19-2-5-21(6-3-19)31-22-8-10-26(11-9-22)24(29)20-4-7-23(28)27(18-20)13-12-25-14-16-30-17-15-25/h2-3,5-6,20,22H,4,7-18H2,1H3
• InChIKey: CLLJJWKGNRQSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC Traditional name: 5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• Synonyms: 5-({4-[(4-methylphenyl)thio]-1-piperidinyl}carbonyl)-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7719505
• LogD (pH = 7.4): 1.6171582
• Log P: 1.6518061
• Molar Refractivity: 125.9702 cm^3
• Polarizability: 48.89486 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -1.51
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6