3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 737152
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(CCC(CCC(=O)NCc2cnccc2)CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c1-29-23-9-6-20(7-10-23)5-3-15-27-16-12-21(13-17-27)8-11-24(28)26-19-22-4-2-14-25-18-22/h2-7,9-10,14,18,21H,8,11-13,15-17,19H2,1H3,(H,26,28)/b5-3+
• InChIKey: VXYXNJCSZOHPTP-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15850368
• LogD (pH = 7.4): 1.5909022
• Log P: 2.996702
• Molar Refractivity: 118.1151 cm^3
• Polarizability: 45.488953 Å^3
• Polar Surface Area: 54.46 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: 2.95
• LOG S: -4.2
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8