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

• ChemBase ID: 865213
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)CN1CCCCCC1)C
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-20-15(13-21-9-5-3-4-6-10-21)18-19-16(20)14-7-11-22(12-8-14)17(23)24-2/h14H,3-13H2,1-2H3
• InChIKey: AETAFRIWLGZIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9828229
• LogD (pH = 7.4): 0.5970122
• Log P: 0.8833742
• Molar Refractivity: 94.8002 cm^3
• Polarizability: 35.794117 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -1.97
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4