3-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 407923
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C24H31N3O3/c1-30-22-6-2-4-20(16-22)8-10-24(29)27-14-11-19(12-15-27)7-9-23(28)26-18-21-5-3-13-25-17-21/h2-6,13,16-17,19H,7-12,14-15,18H2,1H3,(H,26,28)
• InChIKey: BDYBAQKFTUOJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0955765
• LogD (pH = 7.4): 2.167102
• Log P: 2.1681159
• Molar Refractivity: 116.778 cm^3
• Polarizability: 45.323215 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: 1.27
• LOG S: -4.34
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8