1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylic acid

• ChemBase ID: 386820
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: n1c(N2CC(C(=O)O)(CCc3ccccc3)CCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)(CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O2S/c1-25-18-20-12-9-16(21-18)22-13-5-10-19(14-22,17(23)24)11-8-15-6-3-2-4-7-15/h2-4,6-7,9,12H,5,8,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: FAGHJWGDYYKUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(methylsulfanyl)pyrimidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[2-(methylthio)pyrimidin-4-yl]-3-(2-phenylethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6921031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.243138
• LogD (pH = 7.4): 1.9631965
• Log P: 3.3422396
• Molar Refractivity: 102.1952 cm^3
• Polarizability: 38.700813 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -4.8
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6