N-methyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 746835
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-27(19-16-23-11-5-6-17-26-23)24(29)14-13-22-10-7-18-28(20-22)25(30)15-12-21-8-3-2-4-9-21/h2-6,8-9,11,17,22H,7,10,13-14,16,18-20H2,1H3
• InChIKey: YIGVPPZOJWWFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: N-methyl-3-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.998569
• LogD (pH = 7.4): 3.0419583
• Log P: 3.0425427
• Molar Refractivity: 115.7934 cm^3
• Polarizability: 45.387447 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.06
• LOG S: -5.78
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0