N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 508291
• Molecular Formular: C22H34N2O3S
• Molecular Mass: 406.58196
• Monoisotopic Mass: 406.22901396
• SMILES: C(=O)(c1c(SC)cccc1)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccccc1SC)CC1CCCO1
• InChI: InChI=1S/C22H34N2O3S/c1-26-15-13-23-11-9-18(10-12-23)16-24(17-19-6-5-14-27-19)22(25)20-7-3-4-8-21(20)28-2/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3
• InChIKey: DGOAESQSKKVNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(methylthio)-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34728837
• LogD (pH = 7.4): 1.3174301
• Log P: 2.7584758
• Molar Refractivity: 117.256 cm^3
• Polarizability: 45.283722 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -2.22
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7