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

• ChemBase ID: 359571
• Molecular Formular: C27H30N4
• Molecular Mass: 410.5539
• Monoisotopic Mass: 410.24704698
• SMILES: C(#Cc1ccc(CN2CC(N(CCc3ccccc3)C)CCC2)cc1)c1cncnc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)C#Cc1cncnc1)CCc1ccccc1
• InChI: InChI=1S/C27H30N4/c1-30(17-15-23-6-3-2-4-7-23)27-8-5-16-31(21-27)20-25-12-9-24(10-13-25)11-14-26-18-28-22-29-19-26/h2-4,6-7,9-10,12-13,18-19,22,27H,5,8,15-17,20-21H2,1H3
• InChIKey: XLCKUDBADPUXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88805586
• LogD (pH = 7.4): 2.3123114
• Log P: 4.6095448
• Molar Refractivity: 123.6995 cm^3
• Polarizability: 49.185913 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.34
• LOG S: -4.02
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8