N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 509244
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1)C)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)11-12-24(3)17-5-4-10-25(13-17)19(26)16-8-6-15(7-9-16)18-20-14-21-22-18/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,20,21,22)
• InChIKey: WSKWVNQVLSKKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine
• Synonyms: N,N,N'-trimethyl-N'-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinyl}-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.681187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9755934
• LogD (pH = 7.4): -0.2634931
• Log P: 1.0366014
• Molar Refractivity: 116.4518 cm^3
• Polarizability: 40.100296 Å^3
• Polar Surface Area: 68.36 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: 0.81
• LOG S: -2.49
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 6