N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 315323
• Molecular Formular: C18H34N2O3S
• Molecular Mass: 358.53916
• Monoisotopic Mass: 358.22901396
• SMILES: N(C(=O)CCSC)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCSC)CC1CCCO1
• InChI: InChI=1S/C18H34N2O3S/c1-22-12-10-19-8-5-16(6-9-19)14-20(18(21)7-13-24-2)15-17-4-3-11-23-17/h16-17H,3-15H2,1-2H3
• InChIKey: HICBNDWLRTYOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(methylthio)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.771537
• LogD (pH = 7.4): -0.10681827
• Log P: 1.3342274
• Molar Refractivity: 100.9078 cm^3
• Polarizability: 39.608315 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -1.48
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8