3-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 395340
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C23H29N3O2/c1-17-5-7-21(18(2)14-17)23(28)26-12-9-19(10-13-26)6-8-22(27)25-16-20-4-3-11-24-15-20/h3-5,7,11,14-15,19H,6,8-10,12-13,16H2,1-2H3,(H,25,27)
• InChIKey: NFJAVJWYEMJCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-[1-(2,4-dimethylbenzoyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8553565
• LogD (pH = 7.4): 2.9268823
• Log P: 2.927896
• Molar Refractivity: 111.7448 cm^3
• Polarizability: 42.43483 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -5.3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6