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

• ChemBase ID: 710828
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(CC2CC2)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)c1cccnc1)CC1CC1
• InChI: InChI=1S/C18H25N5/c1-14(11-15-4-5-15)22-9-6-17(7-10-22)23-13-18(20-21-23)16-3-2-8-19-12-16/h2-3,8,12-15,17H,4-7,9-11H2,1H3
• InChIKey: XEFDZTWHVZIQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC Traditional name: 3-{1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• Synonyms: 3-{1-[1-(2-cyclopropyl-1-methylethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0566317
• LogD (pH = 7.4): -0.22012931
• Log P: 2.4262066
• Molar Refractivity: 102.4156 cm^3
• Polarizability: 36.587208 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -2.27
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5