N-(1H-1,2,3-benzotriazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 838983
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H20N6O2/c25-18(20-14-3-4-16-17(10-14)22-23-21-16)24-8-5-15(6-9-24)26-12-13-2-1-7-19-11-13/h1-4,7,10-11,15H,5-6,8-9,12H2,(H,20,25)(H,21,22,23)
• InChIKey: UGFODWLFEYTVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.606472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0603007
• LogD (pH = 7.4): 1.0944258
• Log P: 1.120786
• Molar Refractivity: 98.3224 cm^3
• Polarizability: 37.647644 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -1.13
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4