N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 707066
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(n[nH]c1C)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H21N5O/c1-11-19-15(21-20-11)10-18-16(22)13-5-2-4-12(8-13)14-6-3-7-17-9-14/h2,4-5,8,14,17H,3,6-7,9-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: CFIQLWPMXFBUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994611
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1445677
• LogD (pH = 7.4): -1.2718366
• Log P: -0.030273741
• Molar Refractivity: 86.8026 cm^3
• Polarizability: 32.21225 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.64
• LOG S: -1.93
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4