2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase ID: 600818
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-18-14-19(2)27(24-18)17-23(28)25(3)15-20-8-7-12-26(16-20)13-11-21-9-5-6-10-22(21)29-4/h5-6,9-10,14,20H,7-8,11-13,15-17H2,1-4H3
• InChIKey: AAVRSFUTESHWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9386377
• LogD (pH = 7.4): 0.68316966
• Log P: 2.2348568
• Molar Refractivity: 128.4039 cm^3
• Polarizability: 44.9584 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.83
• LOG S: -3.81
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7