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

• ChemBase ID: 577077
• Molecular Formular: C15H23N5S
• Molecular Mass: 305.44162
• Monoisotopic Mass: 305.16741676
• SMILES: n1nc(cn1CC1CCN(Cc2sccc2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H23N5S/c1-16-9-14-11-20(18-17-14)10-13-4-6-19(7-5-13)12-15-3-2-8-21-15/h2-3,8,11,13,16H,4-7,9-10,12H2,1H3
• InChIKey: PBRQEUKNYKAXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(1-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• Synonyms: N-methyl-1-(1-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8555045
• LogD (pH = 7.4): -0.5131242
• Log P: 1.7848121
• Molar Refractivity: 97.8158 cm^3
• Polarizability: 33.31832 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -1.23
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6