{1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase ID: 375821
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c20-12-17-13-24(22-21-17)18-7-9-23(10-8-18)19(25)16-6-5-14-3-1-2-4-15(14)11-16/h1-4,13,16,18H,5-12,20H2
• InChIKey: GXYHHVPTSJUXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC Traditional name: {1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• Synonyms: ({1-[1-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2111603
• LogD (pH = 7.4): 0.45443758
• Log P: 1.352761
• Molar Refractivity: 108.1283 cm^3
• Polarizability: 37.38098 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -2.66
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3