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

• ChemBase ID: 732857
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-20-17(25)12-23-10-7-13(8-11-23)24-16(6-9-21-24)22-18(26)14-4-2-3-5-15(14)19/h2-6,9,13H,7-8,10-12H2,1H3,(H,20,25)(H,22,26)
• InChIKey: RDMXSLMSWWEZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7448483
• LogD (pH = 7.4): 0.8282034
• Log P: 1.1078492
• Molar Refractivity: 112.8076 cm^3
• Polarizability: 38.327095 Å^3
• Polar Surface Area: 79.26 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: 1.39
• LOG S: -3.13
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5