N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1,5-trimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 781814
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1)C)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H29FN4O/c1-16-13-20(23-25(16)3)21(27)24(2)14-17-7-6-11-26(15-17)12-10-18-8-4-5-9-19(18)22/h4-5,8-9,13,17H,6-7,10-12,14-15H2,1-3H3
• InChIKey: KHULDTRTOFCTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1,5-trimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1,5-trimethylpyrazole-3-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,1,5-trimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.034489397
• LogD (pH = 7.4): 1.7712828
• Log P: 2.9693098
• Molar Refractivity: 118.3652 cm^3
• Polarizability: 40.051678 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -4.08
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6