{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 313895
• Molecular Formular: C23H29FN4O
• Molecular Mass: 396.5009632
• Monoisotopic Mass: 396.23253979
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc(c1)F)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H29FN4O/c1-17-6-7-22(29-17)16-28-10-8-18(9-11-28)14-27(2)15-20-13-25-26-23(20)19-4-3-5-21(24)12-19/h3-7,12-13,18H,8-11,14-16H2,1-2H3,(H,25,26)
• InChIKey: FKOZZRWPMCYYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: {[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• Synonyms: 1-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -3.56

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.417044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.567262
• LogD (pH = 7.4): 0.30579266
• Log P: 3.8662922
• Molar Refractivity: 115.691 cm^3
• Polarizability: 44.85535 Å^3
• Polar Surface Area: 48.3 Å^2