1-[3-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase ID: 343085
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(c2c(CNC/C=C/c3c(OC)cccc3)cccn2)CC(O)CCC1
• Canonical SMILES: COc1ccccc1/C=C/CNCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C21H27N3O2/c1-26-20-11-3-2-7-17(20)8-4-12-22-15-18-9-5-13-23-21(18)24-14-6-10-19(25)16-24/h2-5,7-9,11,13,19,22,25H,6,10,12,14-16H2,1H3/b8-4+
• InChIKey: OOFQWQYZZSVSJR-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-({[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• Synonyms: 1-[3-({[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]amino}methyl)-2-pyridinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22190727
• LogD (pH = 7.4): 1.9658823
• Log P: 2.9686036
• Molar Refractivity: 106.7891 cm^3
• Polarizability: 40.51027 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -4.09
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 6