N-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 787671
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: N1(c2ncccn2)CC(NC/C=C/c2occc2)CCC1
• Canonical SMILES: C(NC1CCCN(C1)c1ncccn1)/C=C/c1ccco1
• InChI: InChI=1S/C16H20N4O/c1(6-15-7-3-12-21-15)8-17-14-5-2-11-20(13-14)16-18-9-4-10-19-16/h1,3-4,6-7,9-10,12,14,17H,2,5,8,11,13H2/b6-1+
• InChIKey: DZPPMRDWZJGOAG-LZCJLJQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6904476
• LogD (pH = 7.4): 0.80357856
• Log P: 2.332362
• Molar Refractivity: 84.3546 cm^3
• Polarizability: 31.500628 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.64
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5