N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 793232
• Molecular Formular: C19H23F3N4
• Molecular Mass: 364.4079296
• Monoisotopic Mass: 364.18748142
• SMILES: C(c1nc(ncc1)NC1CN(CCCc2ccccc2)CCC1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NC1CCCN(C1)CCCc1ccccc1)(F)F
• InChI: InChI=1S/C19H23F3N4/c20-19(21,22)17-10-11-23-18(25-17)24-16-9-5-13-26(14-16)12-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-11,16H,4-5,8-9,12-14H2,(H,23,24,25)
• InChIKey: OASJEEGTLJCSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[1-(3-phenylpropyl)piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-[1-(3-phenylpropyl)-3-piperidinyl]-4-(trifluoromethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2603619
• LogD (pH = 7.4): 2.898366
• Log P: 4.4069104
• Molar Refractivity: 97.6627 cm^3
• Polarizability: 35.717022 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.21
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6