1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 401438
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C21H30N6O2/c1-15(2)13-22-20(28)19-14-27(24-23-19)17-8-10-26(11-9-17)21(29)16-6-5-7-18(12-16)25(3)4/h5-7,12,14-15,17H,8-11,13H2,1-4H3,(H,22,28)
• InChIKey: FHPBDWWTOSJEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[3-(dimethylamino)benzoyl]-4-piperidinyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9333165
• LogD (pH = 7.4): 1.9405077
• Log P: 1.9406186
• Molar Refractivity: 125.4871 cm^3
• Polarizability: 42.218422 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -5.97
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4