dimethyl[(4-methyl-5-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 682563
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2cc3n(ccc3cc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C21H30N6/c1-24(2)15-20-22-23-21(26(20)4)18-8-11-27(12-9-18)14-16-5-6-17-7-10-25(3)19(17)13-16/h5-7,10,13,18H,8-9,11-12,14-15H2,1-4H3
• InChIKey: UHPFWSRPGFXGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-methyl-5-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-methyl-5-{1-[(1-methylindol-6-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: N,N-dimethyl-1-(4-methyl-5-{1-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3727849
• LogD (pH = 7.4): 0.3291333
• Log P: 1.7891651
• Molar Refractivity: 112.7582 cm^3
• Polarizability: 43.429874 Å^3
• Polar Surface Area: 42.12 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: 1.98
• LOG S: -2.56
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 5