3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 696148
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: N1(C(=O)C)CCC(N2CCC(CC2)CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H35N3O4/c1-17(27)25-14-10-19(11-15-25)26-12-8-18(9-13-26)4-7-23(28)24-21-6-5-20(29-2)16-22(21)30-3/h5-6,16,18-19H,4,7-15H2,1-3H3,(H,24,28)
• InChIKey: FLAVGWGPCSAFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• Synonyms: 3-(1'-acetyl-1,4'-bipiperidin-4-yl)-N-(2,4-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1520486
• LogD (pH = 7.4): -1.000876
• Log P: 1.2691101
• Molar Refractivity: 118.4721 cm^3
• Polarizability: 45.46969 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -2.86
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5