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

• ChemBase ID: 366316
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Cc3c(CC2)cccc3)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5O/c1-22-13-20-15-26(24-23-20)14-16-8-10-25(11-9-16)21(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-5,15-16,19,22H,6-14H2,1H3
• InChIKey: ITVUIBXBQUSJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22423889
• LogD (pH = 7.4): 1.5099989
• Log P: 2.245942
• Molar Refractivity: 117.7209 cm^3
• Polarizability: 40.98411 Å^3
• Polar Surface Area: 63.05 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: 0.66
• LOG S: -2.44
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5