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

• ChemBase ID: 363790
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: n1n(cc(c1)CCC(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H31FN4O/c1-25(22(28)10-7-19-14-24-26(2)16-19)15-20-4-3-12-27(17-20)13-11-18-5-8-21(23)9-6-18/h5-6,8-9,14,16,20H,3-4,7,10-13,15,17H2,1-2H3
• InChIKey: AXQXAHUQDXYTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4016358
• LogD (pH = 7.4): 1.1830858
• Log P: 2.8086321
• Molar Refractivity: 122.2399 cm^3
• Polarizability: 42.170094 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -4.09
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8