N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 504123
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: N1(C(=O)CSC)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O3S/c1-24-17-7-3-5-16(11-17)12-20-18(22)9-8-15-6-4-10-21(13-15)19(23)14-25-2/h3,5,7,11,15H,4,6,8-10,12-14H2,1-2H3,(H,20,22)
• InChIKey: RLXCPEHYLPTIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(methylthio)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.457973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7984082
• LogD (pH = 7.4): 1.7984083
• Log P: 1.7984083
• Molar Refractivity: 102.0152 cm^3
• Polarizability: 39.695526 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.63
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6