butyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase ID: 786224
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)OCCCC)CCC1)C
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H33N5O2/c1-3-4-13-26-19(25)24-12-8-9-16(14-24)18-21-20-17(22(18)2)15-23-10-6-5-7-11-23/h16H,3-15H2,1-2H3
• InChIKey: CNDYNCGNKPHDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC Traditional name: butyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• Synonyms: butyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50811434
• LogD (pH = 7.4): 1.8000875
• Log P: 1.918612
• Molar Refractivity: 103.9188 cm^3
• Polarizability: 39.46796 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -3.09
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7