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

• ChemBase ID: 357197
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: C(=O)(CCn1nccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CCn1cccn1
• InChI: InChI=1S/C22H32N4O/c1-19-7-3-4-9-21(19)10-15-25-13-5-8-20(18-25)17-24(2)22(27)11-16-26-14-6-12-23-26/h3-4,6-7,9,12,14,20H,5,8,10-11,13,15-18H2,1-2H3
• InChIKey: IPPXCVFSHAUYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.533143
• LogD (pH = 7.4): 0.8554206
• Log P: 2.8120308
• Molar Refractivity: 121.9401 cm^3
• Polarizability: 42.530506 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: 2.94
• LOG S: -3.55
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8