3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 677811
• Molecular Formular: C23H30N2O4S
• Molecular Mass: 430.5603
• Monoisotopic Mass: 430.19262845
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O4S/c1-16(26)22-12-18(15-30-22)14-25-10-8-17(9-11-25)4-7-23(27)24-20-6-5-19(28-2)13-21(20)29-3/h5-6,12-13,15,17H,4,7-11,14H2,1-3H3,(H,24,27)
• InChIKey: QZTZKSDPROSBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• Synonyms: 3-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-N-(2,4-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0942951
• LogD (pH = 7.4): 2.7789044
• Log P: 3.2104115
• Molar Refractivity: 120.6551 cm^3
• Polarizability: 45.938557 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -4.16
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7