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

• ChemBase ID: 600926
• Molecular Formular: C25H34N2O3S
• Molecular Mass: 442.61406
• Monoisotopic Mass: 442.22901396
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)cc(sc1)C(=O)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1csc(c1)C(=O)C)CC(C)C
• InChI: InChI=1S/C25H34N2O3S/c1-18(2)14-27(25(29)22-13-24(19(3)28)31-17-22)15-20-9-11-26(12-10-20)16-21-7-5-6-8-23(21)30-4/h5-8,13,17-18,20H,9-12,14-16H2,1-4H3
• InChIKey: BLRGJXILCGSXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763543
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2465746
• LogD (pH = 7.4): 3.0113258
• Log P: 4.040279
• Molar Refractivity: 127.3116 cm^3
• Polarizability: 48.73873 Å^3
• Polar Surface Area: 49.85 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: 3.88
• LOG S: -3.67
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7