{1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 419096
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: C(=O)(N1CC(CO)(CCOc2ccccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-27-19-18(9-5-12-22-19)20(25)23-13-6-10-21(15-23,16-24)11-14-26-17-7-3-2-4-8-17/h2-5,7-9,12,24H,6,10-11,13-16H2,1H3
• InChIKey: MLISQSRVNBXAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-(2-phenoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.930575
• LogD (pH = 7.4): 2.9308474
• Log P: 2.9308507
• Molar Refractivity: 109.4213 cm^3
• Polarizability: 42.064373 Å^3
• Polar Surface Area: 62.66 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: 2.27
• LOG S: -4.78
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6