N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase ID: 499840
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: C(=O)(c1c(nccc1)SC)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cccnc1SC)C
• InChI: InChI=1S/C23H31N3O2S/c1-25(23(27)20-8-6-13-24-22(20)29-3)17-18-10-14-26(15-11-18)16-12-19-7-4-5-9-21(19)28-2/h4-9,13,18H,10-12,14-17H2,1-3H3
• InChIKey: QMQCYRQQPPEINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylsulfanyl)pyridine-3-carboxamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(methylthio)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5070459
• LogD (pH = 7.4): 2.1683795
• Log P: 3.6191103
• Molar Refractivity: 121.9452 cm^3
• Polarizability: 46.57827 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -4.29
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6