(2E)-1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase ID: 849731
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(nnn(c1)C1CCN(C(=O)/C=C/c2cnccc2)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(N)(C)C)/C=C/c1cccnc1
• InChI: InChI=1S/C18H24N6O/c1-18(2,19)16-13-24(22-21-16)15-7-10-23(11-8-15)17(25)6-5-14-4-3-9-20-12-14/h3-6,9,12-13,15H,7-8,10-11,19H2,1-2H3/b6-5+
• InChIKey: NPAIUFGLISFRPX-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 2-(1-{1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2703848
• LogD (pH = 7.4): -0.71560633
• Log P: 0.6244605
• Molar Refractivity: 108.4584 cm^3
• Polarizability: 37.046917 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.31
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4