[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase ID: 817306
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(C(c3ncccc3)O)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H19N5O2/c24-17(15-3-1-2-8-19-15)12-6-9-23(10-7-12)18(25)13-4-5-14-16(11-13)21-22-20-14/h1-5,8,11-12,17,24H,6-7,9-10H2,(H,20,21,22)
• InChIKey: LOVNQUAUAHCZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC Traditional name: [1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• Synonyms: [1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl](pyridin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1279681
• LogD (pH = 7.4): 1.1162457
• Log P: 1.1781638
• Molar Refractivity: 93.151 cm^3
• Polarizability: 36.23587 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -1.68
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3