N-benzyl-4-({4-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

• ChemBase ID: 589139
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2ccccc2)CC1)CN1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H30N6O2/c28-20-8-9-25(16-20)14-19-15-27(24-23-19)13-18-6-10-26(11-7-18)21(29)22-12-17-4-2-1-3-5-17/h1-5,15,18,20,28H,6-14,16H2,(H,22,29)
• InChIKey: ZJLUNGRUFMZTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-({4-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-4-({4-[(3-hydroxypyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• Synonyms: N-benzyl-4-({4-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73756576
• LogD (pH = 7.4): 0.52190447
• Log P: 0.6301034
• Molar Refractivity: 122.9241 cm^3
• Polarizability: 42.75303 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -2.49
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 6