N-cyclopropyl-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl}propanamide

• ChemBase ID: 324873
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H28N2O3/c1-26-19-10-4-16(5-11-19)7-13-21(25)23-14-2-3-17(15-23)6-12-20(24)22-18-8-9-18/h4-5,7,10-11,13,17-18H,2-3,6,8-9,12,14-15H2,1H3,(H,22,24)/b13-7+
• InChIKey: IYIUOHKBSQHYIJ-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.773168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.285356
• LogD (pH = 7.4): 2.285357
• Log P: 2.285357
• Molar Refractivity: 102.5498 cm^3
• Polarizability: 39.416122 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -4.74
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6