N-(2H-1,3-benzodioxol-5-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine

• ChemBase ID: 666932
• Molecular Formular: C25H24N4O2
• Molecular Mass: 412.48366
• Monoisotopic Mass: 412.18992603
• SMILES: C(#Cc1ccc(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)cc1)c1cncnc1
• Canonical SMILES: c1ncc(cn1)C#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N4O2/c1-2-23(28-22-9-10-24-25(12-22)31-18-30-24)16-29(11-1)15-20-6-3-19(4-7-20)5-8-21-13-26-17-27-14-21/h3-4,6-7,9-10,12-14,17,23,28H,1-2,11,15-16,18H2
• InChIKey: JUNHIWHWBLPIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5172708
• LogD (pH = 7.4): 2.2473829
• Log P: 3.4754987
• Molar Refractivity: 116.3625 cm^3
• Polarizability: 45.744083 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -4.54
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 6