1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 320335
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O2/c28-21(25-12-4-5-13-25)19-10-15-26(16-11-19)22(29)20-17-27(24-23-20)14-6-9-18-7-2-1-3-8-18/h1-3,7-8,17,19H,4-6,9-16H2
• InChIKey: HKEBMVGTFYFNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1-pyrrolidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.281093
• LogD (pH = 7.4): 2.2810934
• Log P: 2.2810934
• Molar Refractivity: 123.3253 cm^3
• Polarizability: 42.245342 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.16
• LOG S: -4.16
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6