3-[1-(3-phenoxypropanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 584458
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)CCOc2ccccc2)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c27-22(25-18-20-5-4-13-24-17-20)9-8-19-10-14-26(15-11-19)23(28)12-16-29-21-6-2-1-3-7-21/h1-7,13,17,19H,8-12,14-16,18H2,(H,25,27)
• InChIKey: DFKNZPMQYHXERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7282557
• LogD (pH = 7.4): 1.7997813
• Log P: 1.8007951
• Molar Refractivity: 111.6534 cm^3
• Polarizability: 43.484646 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -4.11
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9