2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase ID: 608041
• Molecular Formular: C20H27ClN2O4
• Molecular Mass: 394.89238
• Monoisotopic Mass: 394.16593503
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)O)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27ClN2O4/c1-13(24)23-10-8-17(9-11-23)27-19-7-2-14(21)12-18(19)20(26)22-15-3-5-16(25)6-4-15/h2,7,12,15-17,25H,3-6,8-11H2,1H3,(H,22,26)/t15-,16-
• InChIKey: CLLYGYFRSIATEE-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(trans-4-hydroxycyclohexyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.796946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1601878
• LogD (pH = 7.4): 1.1601878
• Log P: 1.1601881
• Molar Refractivity: 103.7071 cm^3
• Polarizability: 40.0723 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -4.34
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4