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

• ChemBase ID: 845737
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2CCCCCC2)CCC1)c1ncccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1ccccn1)C1CCCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(18-9-3-1-2-4-10-18)25-13-7-8-17(14-25)15-26-16-20(23-24-26)19-11-5-6-12-22-19/h5-6,11-12,16-18H,1-4,7-10,13-15H2
• InChIKey: NRDWUWORVBBKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5354013
• LogD (pH = 7.4): 3.5354123
• Log P: 3.5354125
• Molar Refractivity: 115.7984 cm^3
• Polarizability: 41.86069 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: 2.89
• LOG S: -4.35
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5