N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase ID: 493992
• Molecular Formular: C22H31ClN4O
• Molecular Mass: 402.96074
• Monoisotopic Mass: 402.21863931
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H31ClN4O/c1-17-14-18(2)27(24-17)16-22(28)25(3)15-20-9-12-26(13-10-20)11-8-19-4-6-21(23)7-5-19/h4-7,14,20H,8-13,15-16H2,1-3H3
• InChIKey: IIQMOCMZNKRHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26539445
• LogD (pH = 7.4): 1.3140446
• Log P: 2.9550161
• Molar Refractivity: 126.8443 cm^3
• Polarizability: 44.298317 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -4.66
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7