3-{1-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}phenol

• ChemBase ID: 856384
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C20H27N5O2/c26-18-5-1-4-17(11-18)16-6-9-24(10-7-16)20(27)19-14-25(23-22-19)13-15-3-2-8-21-12-15/h1,4-5,11,14-16,21,26H,2-3,6-10,12-13H2
• InChIKey: LHCOTPCJGJSKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}phenol
• IUPAC Traditional name: 3-{1-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}phenol
• Synonyms: 3-(1-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.400723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.408027
• LogD (pH = 7.4): -0.81977016
• Log P: 0.84828997
• Molar Refractivity: 115.4603 cm^3
• Polarizability: 39.55616 Å^3
• Polar Surface Area: 83.28 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: 0.56
• LOG S: -1.79
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4