N-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 667120
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: N1(c2cc(C(=O)NC)ccn2)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-5-3-4-6-17(14)24-16-8-11-22(12-9-16)18-13-15(7-10-21-18)19(23)20-2/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: SSCUVYFYZWHDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide
• Synonyms: N-methyl-2-{4-[(2-methylphenyl)thio]-1-piperidinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.213978
• LogD (pH = 7.4): 3.2755082
• Log P: 3.2763562
• Molar Refractivity: 102.0378 cm^3
• Polarizability: 38.1265 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.19
• LOG S: -2.71
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4