2-(3-chloro-4-hydroxyphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 367436
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H25ClN2O3/c19-16-11-14(4-5-17(16)22)12-18(23)21-6-2-1-3-15(21)13-20-7-9-24-10-8-20/h4-5,11,15,22H,1-3,6-10,12-13H2
• InChIKey: PCVUBMHBAAUFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: 2-chloro-4-{2-[2-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9684477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8870548
• LogD (pH = 7.4): 2.0431142
• Log P: 1.9797918
• Molar Refractivity: 94.6727 cm^3
• Polarizability: 36.90435 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -2.57
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4