N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide

• ChemBase ID: 425022
• Molecular Formular: C24H34N2O2S
• Molecular Mass: 414.60396
• Monoisotopic Mass: 414.23409934
• SMILES: C(=O)(c1c(ccs1)C)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1sccc1C)CC(C)C
• InChI: InChI=1S/C24H34N2O2S/c1-18(2)15-26(24(27)23-19(3)11-14-29-23)16-20-9-12-25(13-10-20)17-21-7-5-6-8-22(21)28-4/h5-8,11,14,18,20H,9-10,12-13,15-17H2,1-4H3
• InChIKey: NFXXLECWWKQTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2023487
• LogD (pH = 7.4): 3.9670997
• Log P: 4.9960527
• Molar Refractivity: 121.95 cm^3
• Polarizability: 46.74903 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.72
• LOG S: -3.88
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6