N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 547838
• Molecular Formular: C25H32N2O2S
• Molecular Mass: 424.59878
• Monoisotopic Mass: 424.21844927
• SMILES: N(C(=O)c1sccc1)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1cccs1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N2O2S/c28-25(24-8-4-14-30-24)27(18-23-7-3-13-29-23)17-19-9-11-26(12-10-19)22-15-20-5-1-2-6-21(20)16-22/h1-2,4-6,8,14,19,22-23H,3,7,9-13,15-18H2
• InChIKey: SSSTYOQEVBKLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8117298
• LogD (pH = 7.4): 2.0778153
• Log P: 4.2029057
• Molar Refractivity: 122.6909 cm^3
• Polarizability: 47.079323 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.66
• LOG S: -4.72
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6