5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 685085
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(CC1)OCc1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H19N5O2/c24-18(14-3-4-16-17(10-14)21-22-20-16)23-8-5-15(6-9-23)25-12-13-2-1-7-19-11-13/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,20,21,22)
• InChIKey: ZPCGWDRJGUQQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0062804
• LogD (pH = 7.4): 1.00517
• Log P: 1.0672613
• Molar Refractivity: 93.8611 cm^3
• Polarizability: 36.307343 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -0.99
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4