ethyl 4-[(4-methoxyphenyl)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylate

• ChemBase ID: 849927
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCCn1ncnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O4/c1-3-30-21(28)22(15-18-6-8-19(29-2)9-7-18)10-13-25(14-11-22)20(27)5-4-12-26-17-23-16-24-26/h6-9,16-17H,3-5,10-15H2,1-2H3
• InChIKey: HNRSJZCGZBZKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-methoxybenzyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.910936
• LogD (pH = 7.4): 1.9111782
• Log P: 1.9111813
• Molar Refractivity: 124.8499 cm^3
• Polarizability: 43.578518 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.75
• LOG S: -2.23
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 7