3-chloro-N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 476928
• Molecular Formular: C23H26ClN5O
• Molecular Mass: 423.93844
• Monoisotopic Mass: 423.18258816
• SMILES: n1n(cc(c1)CNC1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3)cc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)C
• InChI: InChI=1S/C23H26ClN5O/c1-28-16-17(15-26-28)14-25-20-9-11-29(12-10-20)22-7-5-21(6-8-22)27-23(30)18-3-2-4-19(24)13-18/h2-8,13,15-16,20,25H,9-12,14H2,1H3,(H,27,30)
• InChIKey: GGVQUOHMXJJXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 3-chloro-N-[4-(4-{[(1-methylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 3-chloro-N-[4-(4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.23
• LOG S: -6.07
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 134.4973 cm^3
• Polarizability: 45.945362 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.991456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4624173
• LogD (pH = 7.4): 1.8073282
• Log P: 3.5733106