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

• ChemBase ID: 766757
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H27FN4O/c1-15-12-19(23-22-15)20(26)24(2)13-16-6-5-10-25(14-16)11-9-17-7-3-4-8-18(17)21/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: UHHPNHPNTDUIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08996799
• LogD (pH = 7.4): 1.6464833
• Log P: 2.8456337
• Molar Refractivity: 103.1492 cm^3
• Polarizability: 38.293056 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -4.28
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6