{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase ID: 381749
• Molecular Formular: C25H30F2N4
• Molecular Mass: 424.5293064
• Monoisotopic Mass: 424.24385342
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc(c1)F)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H30F2N4/c1-30(18-22-15-28-29-25(22)21-5-2-6-24(27)14-21)16-20-4-3-12-31(17-20)13-11-19-7-9-23(26)10-8-19/h2,5-10,14-15,20H,3-4,11-13,16-18H2,1H3,(H,28,29)
• InChIKey: RJCGXRRJUWUPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC Traditional name: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• Synonyms: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl){[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45961645
• LogD (pH = 7.4): 2.2217944
• Log P: 5.079404
• Molar Refractivity: 123.023 cm^3
• Polarizability: 47.64091 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.81
• LOG S: -4.68
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8