N-({1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase ID: 499571
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(nc(nn1C)C)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nn(c(n1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N5O/c1-18-26-23(28(2)27-18)17-29-14-6-7-19(16-29)15-25-24(30)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,19H,6-7,14-17H2,1-2H3,(H,25,30)
• InChIKey: SEPXZPSSTWISDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-({1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9684277
• LogD (pH = 7.4): 3.1647105
• Log P: 3.255362
• Molar Refractivity: 131.9811 cm^3
• Polarizability: 46.858505 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.62
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6