N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 767768
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(c(nnc1)CCC(=O)N(CC1CCN(Cc2ccccc2)CC1)C)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)CCc1nncn1C
• InChI: InChI=1S/C20H29N5O/c1-23(20(26)9-8-19-22-21-16-24(19)2)14-18-10-12-25(13-11-18)15-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3
• InChIKey: CBGOIMHVXHMRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.276746
• LogD (pH = 7.4): -0.6775502
• Log P: 0.9182172
• Molar Refractivity: 105.957 cm^3
• Polarizability: 39.877983 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -2.67
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7