N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 329522
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCc1cccnc1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H33N3O2/c1-26-15-11-22(12-16-26)19-27(17-13-20-5-8-23(29-2)9-6-20)24(28)10-7-21-4-3-14-25-18-21/h3-6,8-9,14,18,22H,7,10-13,15-17,19H2,1-2H3
• InChIKey: NCKDMYBHYFLQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44756705
• LogD (pH = 7.4): 1.2575701
• Log P: 2.8211699
• Molar Refractivity: 117.5252 cm^3
• Polarizability: 45.654366 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.06
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8