3-chloro-N-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 385023
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: n1oc(cc1C)CNC1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3)cc2)CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1onc(c1)C
• InChI: InChI=1S/C23H25ClN4O2/c1-16-13-22(30-27-16)15-25-19-9-11-28(12-10-19)21-7-5-20(6-8-21)26-23(29)17-3-2-4-18(24)14-17/h2-8,13-14,19,25H,9-12,15H2,1H3,(H,26,29)
• InChIKey: CMJZGTUXSXDDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 3-chloro-N-[4-(4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 3-chloro-N-[4-(4-{[(3-methyl-5-isoxazolyl)methyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0072078
• LogD (pH = 7.4): 2.7457244
• Log P: 3.5613673
• Molar Refractivity: 121.5049 cm^3
• Polarizability: 45.12727 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -5.92
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6