3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-(3-chloro-4-methoxyphenyl)propanamide

• ChemBase ID: 470075
• Molecular Formular: C21H28Cl2N4O2
• Molecular Mass: 439.37862
• Monoisotopic Mass: 438.15893152
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H28Cl2N4O2/c1-14-17(21(23)26(2)25-14)13-27-10-4-5-15(12-27)6-9-20(28)24-16-7-8-19(29-3)18(22)11-16/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,24,28)
• InChIKey: VNLYRELLRHJHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2496518
• LogD (pH = 7.4): 2.9627535
• Log P: 3.457838
• Molar Refractivity: 129.9278 cm^3
• Polarizability: 45.16397 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.17
• LOG S: -5.65
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6