2-chloro-N-(1-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 859612
• Molecular Formular: C22H22Cl2N4O2
• Molecular Mass: 445.34168
• Monoisotopic Mass: 444.11198132
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)Cl)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Clc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H22Cl2N4O2/c23-18-4-2-1-3-17(18)22(30)26-21-7-10-25-28(21)16-8-11-27(12-9-16)14-15-5-6-20(29)19(24)13-15/h1-7,10,13,16,29H,8-9,11-12,14H2,(H,26,30)
• InChIKey: UAVFQPVJBKZFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 2-chloro-N-{1-[1-(3-chloro-4-hydroxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.115865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1444504
• LogD (pH = 7.4): 3.70663
• Log P: 3.753987
• Molar Refractivity: 131.4024 cm^3
• Polarizability: 45.502693 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -5.87
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5