2-chloro-N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 347031
• Molecular Formular: C22H27ClN4O
• Molecular Mass: 398.92898
• Monoisotopic Mass: 398.18733918
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H27ClN4O/c23-20-9-5-4-8-19(20)22(28)25-21-10-13-24-27(21)18-11-14-26(15-12-18)16-17-6-2-1-3-7-17/h1-2,4-5,8-10,13,17-18H,3,6-7,11-12,14-16H2,(H,25,28)
• InChIKey: PMXJASGICOGFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-chloro-N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.473072 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.210197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5071782
• LogD (pH = 7.4): 1.4311372
• Log P: 3.9654942
• Molar Refractivity: 126.8657 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -5.83