2-(2-chlorophenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 715930
• Molecular Formular: C21H26ClN5O2
• Molecular Mass: 415.91644
• Monoisotopic Mass: 415.17750278
• SMILES: c1(nnn(c1)CC1CN(C(=O)Cc2c(Cl)cccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN5O2/c22-18-8-2-1-7-17(18)12-20(28)26-11-5-6-16(13-26)14-27-15-19(23-24-27)21(29)25-9-3-4-10-25/h1-2,7-8,15-16H,3-6,9-14H2
• InChIKey: XZWMQNGEXYMNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-1-(3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• Synonyms: 1-[(2-chlorophenyl)acetyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3041124
• LogD (pH = 7.4): 2.3041127
• Log P: 2.3041127
• Molar Refractivity: 123.3274 cm^3
• Polarizability: 42.459553 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -4.43
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5