N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 443002
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(c1cnccc1)NCC1CN(C/C=C/c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-11-3-2-8-19(21)10-6-14-25-13-5-7-18(17-25)15-24-22(26)20-9-4-12-23-16-20/h2-4,6,8-12,16,18H,5,7,13-15,17H2,1H3,(H,24,26)/b10-6+
• InChIKey: YOCKLBXDIDDQOP-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.020771028
• LogD (pH = 7.4): 1.7552685
• Log P: 2.5355709
• Molar Refractivity: 109.4409 cm^3
• Polarizability: 41.586536 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.21
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6