(2E)-N-cyclopentyl-3-(1-methyl-1H-pyrazol-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)prop-2-enamide

• ChemBase ID: 358807
• Molecular Formular: C27H38N4O
• Molecular Mass: 434.61682
• Monoisotopic Mass: 434.30456186
• SMILES: n1n(cc(/C=C/C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)c1)C
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C27H38N4O/c1-22-7-3-4-8-25(22)15-18-30-16-13-23(14-17-30)21-31(26-9-5-6-10-26)27(32)12-11-24-19-28-29(2)20-24/h3-4,7-8,11-12,19-20,23,26H,5-6,9-10,13-18,21H2,1-2H3/b12-11+
• InChIKey: KMNFWEAJDHNWAZ-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.253276
• LogD (pH = 7.4): 2.6922534
• Log P: 4.5730205
• Molar Refractivity: 144.67 cm^3
• Polarizability: 50.773205 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.51
• LOG S: -5.51
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8