5-acetyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 729360
• Molecular Formular: C23H37N3O3S
• Molecular Mass: 435.62318
• Monoisotopic Mass: 435.25556306
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(s1)C(=O)C)CC1CCCN1CC
• InChI: InChI=1S/C23H37N3O3S/c1-4-25-11-5-6-20(25)17-26(23(28)22-8-7-21(30-22)18(2)27)16-19-9-12-24(13-10-19)14-15-29-3/h7-8,19-20H,4-6,9-17H2,1-3H3
• InChIKey: ZMZGRCWMEUVEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6864605
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8061187
• LogD (pH = 7.4): 0.4333122
• Log P: 2.155655
• Molar Refractivity: 123.2981 cm^3
• Polarizability: 47.34339 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -0.51
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8