(2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]prop-2-enamide

• ChemBase ID: 375635
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1n(cc(/C=C/C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C22H30N4O/c1-24-17-20(16-23-24)12-13-22(27)25(2)21-11-7-15-26(18-21)14-6-10-19-8-4-3-5-9-19/h3-5,8-9,12-13,16-17,21H,6-7,10-11,14-15,18H2,1-2H3/b13-12+
• InChIKey: QIDUIXAEXFXYNC-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]prop-2-enamide
• IUPAC Traditional name: (2E)-N-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]prop-2-enamide
• Synonyms: (2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.01211909
• LogD (pH = 7.4): 1.6171703
• Log P: 3.146268
• Molar Refractivity: 122.7778 cm^3
• Polarizability: 42.364105 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.19
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7