(2E)-1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase ID: 562375
• Molecular Formular: C25H26N4O
• Molecular Mass: 398.50014
• Monoisotopic Mass: 398.21066147
• SMILES: c1(c(cnc(n1)C)Cc1ccccc1)C1CN(C(=O)/C=C/c2cnccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)/C=C/c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-19-27-17-23(15-20-7-3-2-4-8-20)25(28-19)22-10-6-14-29(18-22)24(30)12-11-21-9-5-13-26-16-21/h2-5,7-9,11-13,16-17,22H,6,10,14-15,18H2,1H3/b12-11+
• InChIKey: GGOMDYSVDGWHDI-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 5-benzyl-2-methyl-4-{1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8420293
• LogD (pH = 7.4): 3.9177787
• Log P: 3.918857
• Molar Refractivity: 119.7782 cm^3
• Polarizability: 45.412746 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -5.43
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5