4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine

• ChemBase ID: 644629
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)CCn1cnnc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCn1cnnc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O3/c1-28-18-4-5-19(21(27)26-8-2-3-9-26)20(14-18)29-17-6-10-24(11-7-17)12-13-25-15-22-23-16-25/h4-5,14-17H,2-3,6-13H2,1H3
• InChIKey: ZGRWIYUHMBFJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine
• IUPAC Traditional name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine
• Synonyms: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2245347
• LogD (pH = 7.4): -0.45244327
• Log P: 0.33497456
• Molar Refractivity: 113.005 cm^3
• Polarizability: 42.15405 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -3.1
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 7