3-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase ID: 725926
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCCC2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1cccnc1)C1CCCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(18-6-3-1-2-4-7-18)25-12-9-17(10-13-25)15-26-16-20(23-24-26)19-8-5-11-22-14-19/h5,8,11,14,16-18H,1-4,6-7,9-10,12-13,15H2
• InChIKey: PAZNQQPUBLLEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC Traditional name: 3-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• Synonyms: 3-(1-{[1-(cycloheptylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0936244
• LogD (pH = 7.4): 3.1078207
• Log P: 3.1080053
• Molar Refractivity: 116.2692 cm^3
• Polarizability: 41.77426 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -3.68
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5