N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 696436
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1(cnnc1)c1ccc(C(=O)N(CC2CN(C(C)C)CCC2)C)cc1
• Canonical SMILES: CC(N1CCCC(C1)CN(C(=O)c1ccc(cc1)n1cnnc1)C)C
• InChI: InChI=1S/C19H27N5O/c1-15(2)23-10-4-5-16(12-23)11-22(3)19(25)17-6-8-18(9-7-17)24-13-20-21-14-24/h6-9,13-16H,4-5,10-12H2,1-3H3
• InChIKey: HOZRXTXRNPPRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(1-isopropylpiperidin-3-yl)methyl]-N-methyl-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(1-isopropyl-3-piperidinyl)methyl]-N-methyl-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9960676
• LogD (pH = 7.4): -0.673632
• Log P: 1.3762977
• Molar Refractivity: 112.4321 cm^3
• Polarizability: 38.57912 Å^3
• Polar Surface Area: 54.26 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: 1.25
• LOG S: -2.76
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5