N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase ID: 726233
• Molecular Formular: C19H29ClN2OS
• Molecular Mass: 368.96436
• Monoisotopic Mass: 368.16891224
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H29ClN2OS/c1-21(19(23)10-14-24-2)15-17-8-12-22(13-9-17)11-7-16-3-5-18(20)6-4-16/h3-6,17H,7-15H2,1-2H3
• InChIKey: RBBQLBHATNMQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3618997
• LogD (pH = 7.4): 1.9388533
• Log P: 3.579793
• Molar Refractivity: 105.782 cm^3
• Polarizability: 41.11516 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.7
• LOG S: -4.09
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7