2-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-cyclopropyl-4-methoxybenzamide

• ChemBase ID: 395013
• Molecular Formular: C22H29ClN4O3
• Molecular Mass: 432.94366
• Monoisotopic Mass: 432.19281849
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(Oc2c(C(=O)NC3CC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1c(C)nn(c1Cl)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H29ClN4O3/c1-14-19(21(23)26(2)25-14)13-27-10-8-16(9-11-27)30-20-12-17(29-3)6-7-18(20)22(28)24-15-4-5-15/h6-7,12,15-16H,4-5,8-11,13H2,1-3H3,(H,24,28)
• InChIKey: IGYULZBGPJRCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23650753
• LogD (pH = 7.4): 1.6559714
• Log P: 1.827349
• Molar Refractivity: 128.5352 cm^3
• Polarizability: 44.86046 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -5.05
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6