3-chloro-4-({1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 694801
• Molecular Formular: C23H33ClN4O3
• Molecular Mass: 448.98612
• Monoisotopic Mass: 448.22411862
• SMILES: n1(nc(cc1C)C)CC(N1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C23H33ClN4O3/c1-16-13-17(2)28(26-16)15-18(3)27-10-7-20(8-11-27)31-22-6-5-19(14-21(22)24)23(29)25-9-12-30-4/h5-6,13-14,18,20H,7-12,15H2,1-4H3,(H,25,29)
• InChIKey: QZGCTLFZWSPYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-({1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-({1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-({1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3681393
• LogD (pH = 7.4): 1.3943275
• Log P: 2.4508536
• Molar Refractivity: 134.9481 cm^3
• Polarizability: 47.339874 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -5.12
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8