N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 329983
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H29FN4O/c1-26(22(28)21-18-8-4-10-20(18)24-25-21)14-16-6-5-12-27(15-16)13-11-17-7-2-3-9-19(17)23/h2-3,7,9,16H,4-6,8,10-15H2,1H3,(H,24,25)
• InChIKey: RPYFYBPMZMUMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.96486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48556873
• LogD (pH = 7.4): 2.2230692
• Log P: 3.4178517
• Molar Refractivity: 110.9122 cm^3
• Polarizability: 41.168552 Å^3
• Polar Surface Area: 52.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.75
• Polar Surface Area: 52.23 Å^2