4-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)-1-methylpiperidin-4-ol

• ChemBase ID: 769753
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: n1c(n(nc1C1CCCC1)CCCC)C1(CCN(CC1)C)O
• Canonical SMILES: CCCCn1nc(nc1C1(O)CCN(CC1)C)C1CCCC1
• InChI: InChI=1S/C17H30N4O/c1-3-4-11-21-16(17(22)9-12-20(2)13-10-17)18-15(19-21)14-7-5-6-8-14/h14,22H,3-13H2,1-2H3
• InChIKey: IAAIQVJVEVHWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-(2-butyl-5-cyclopentyl-1,2,4-triazol-3-yl)-1-methylpiperidin-4-ol
• Synonyms: 4-(1-butyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)-1-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.005928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11067155
• LogD (pH = 7.4): 1.8669451
• Log P: 2.4769404
• Molar Refractivity: 100.8685 cm^3
• Polarizability: 34.40146 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.31
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5