2-(hydroxymethyl)-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]piperidine-1-carboxamide

• ChemBase ID: 726030
• Molecular Formular: C12H21N5O2
• Molecular Mass: 267.32744
• Monoisotopic Mass: 267.16952494
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C12H21N5O2/c1-9(2)17-7-11(14-15-17)13-12(19)16-6-4-3-5-10(16)8-18/h7,9-10,18H,3-6,8H2,1-2H3,(H,13,19)
• InChIKey: UWPMDRQWLNJVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-(1-isopropyl-1,2,3-triazol-4-yl)piperidine-1-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.858927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9596167
• LogD (pH = 7.4): 0.9594753
• Log P: 0.9596187
• Molar Refractivity: 84.2369 cm^3
• Polarizability: 26.893515 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.86
• LOG S: -1.73
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3