2-chloro-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-methylbenzamide

• ChemBase ID: 764184
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: c1(cc(c2cc(cc(c2)CCC2NCCCC2)O)ccc1Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C21H25ClN2O2/c1-23-21(26)19-13-15(6-8-20(19)22)16-10-14(11-18(25)12-16)5-7-17-4-2-3-9-24-17/h6,8,10-13,17,24-25H,2-5,7,9H2,1H3,(H,23,26)
• InChIKey: WYQPGDMALFZUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-methylbenzamide
• IUPAC Traditional name: 2-chloro-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-N-methylbenzamide
• Synonyms: 4-chloro-3'-hydroxy-N-methyl-5'-(2-piperidin-2-ylethyl)biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.739872
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9691621
• LogD (pH = 7.4): 1.5147678
• Log P: 3.442837
• Molar Refractivity: 106.3712 cm^3
• Polarizability: 42.045223 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.24
• LOG S: -4.11
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5