3-[({1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase ID: 340309
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c29-23(22-17-28(26-25-22)13-5-9-19-6-2-1-3-7-19)27-14-10-21(11-15-27)30-18-20-8-4-12-24-16-20/h1-4,6-8,12,16-17,21H,5,9-11,13-15,18H2
• InChIKey: VFFRYUACBMNRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
• Synonyms: 3-{[(1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5696132
• LogD (pH = 7.4): 2.6289372
• Log P: 2.6297626
• Molar Refractivity: 126.718 cm^3
• Polarizability: 43.7721 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.16
• LOG S: -4.92
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8