1-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 359252
• Molecular Formular: C20H24ClN5O2
• Molecular Mass: 401.88986
• Monoisotopic Mass: 401.16185271
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(Cl)cccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)C(=O)c1ccccc1Cl)NC1CCCC1
• InChI: InChI=1S/C20H24ClN5O2/c21-17-8-4-3-7-16(17)20(28)25-11-9-15(10-12-25)26-13-18(23-24-26)19(27)22-14-5-1-2-6-14/h3-4,7-8,13-15H,1-2,5-6,9-12H2,(H,22,27)
• InChIKey: DGHXIYPMZXZIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2-chlorobenzoyl)piperidin-4-yl]-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2-chlorobenzoyl)-4-piperidinyl]-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5470178
• LogD (pH = 7.4): 2.547004
• Log P: 2.547018
• Molar Refractivity: 118.5323 cm^3
• Polarizability: 40.433643 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -6.06
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4