4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 661978
• Molecular Formular: C20H28ClN3O3
• Molecular Mass: 393.90762
• Monoisotopic Mass: 393.18191945
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H28ClN3O3/c1-22(2)19(26)24-11-7-15(8-12-24)18(25)23-13-9-20(27,10-14-23)16-3-5-17(21)6-4-16/h3-6,15,27H,7-14H2,1-2H3
• InChIKey: YKHXRIQNLVTBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 4-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81473583
• LogD (pH = 7.4): 0.81473655
• Log P: 0.81473666
• Molar Refractivity: 105.7582 cm^3
• Polarizability: 40.721813 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.82
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2