2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase ID: 331548
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: c1(C(=O)NCc2ncc[nH]2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ncc[nH]1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H21ClN4O3/c1-12(24)23-8-4-14(5-9-23)26-16-3-2-13(19)10-15(16)18(25)22-11-17-20-6-7-21-17/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,20,21)(H,22,25)
• InChIKey: UQPYHCXDCMZORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(1H-imidazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.572027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20648941
• LogD (pH = 7.4): 0.4017824
• Log P: 0.4268056
• Molar Refractivity: 97.9178 cm^3
• Polarizability: 37.393818 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -3.99
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5