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

• ChemBase ID: 461514
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1n(cc(/C=C/C(=O)NC2CN(Cc3ncccc3)CCC2)c1)C
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccn1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C18H23N5O/c1-22-12-15(11-20-22)7-8-18(24)21-17-6-4-10-23(14-17)13-16-5-2-3-9-19-16/h2-3,5,7-9,11-12,17H,4,6,10,13-14H2,1H3,(H,21,24)/b8-7+
• InChIKey: MAJWYTKCCWFJBR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30205566
• LogD (pH = 7.4): 0.9477129
• Log P: 1.0531614
• Molar Refractivity: 105.846 cm^3
• Polarizability: 36.001522 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -3.42
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5