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

• ChemBase ID: 407259
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H27N5O2/c26-20(19-15-25(23-22-19)16-6-3-1-2-4-7-16)24-12-9-17(10-13-24)27-18-8-5-11-21-14-18/h5,8,11,14-17H,1-4,6-7,9-10,12-13H2
• InChIKey: TWMYZILBDPPBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3142095
• LogD (pH = 7.4): 2.381503
• Log P: 2.3824508
• Molar Refractivity: 113.2607 cm^3
• Polarizability: 39.057617 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.92
• LOG S: -4.24
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4