2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-pyrazol-3-ylmethyl)benzamide

• ChemBase ID: 540293
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: c1(C(=O)NCc2n[nH]cc2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1n[nH]cc1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H21ClN4O3/c1-12(24)23-8-5-15(6-9-23)26-17-3-2-13(19)10-16(17)18(25)20-11-14-4-7-21-22-14/h2-4,7,10,15H,5-6,8-9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: ODMMAWKZLOEYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-pyrazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-pyrazol-3-ylmethyl)benzamide
• Synonyms: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-pyrazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.431668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85770607
• LogD (pH = 7.4): 0.85776395
• Log P: 0.8577651
• Molar Refractivity: 98.8012 cm^3
• Polarizability: 37.38718 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: 1.58
• LOG S: -3.3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5