4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 781090
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2ccccc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)Nc1ccccc1
• InChI: InChI=1S/C20H28N6O/c1-24-18(15-25-11-5-6-12-25)22-23-19(24)16-9-13-26(14-10-16)20(27)21-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H,21,27)
• InChIKey: PWGQSMCNKYKBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24771875
• LogD (pH = 7.4): 1.1307755
• Log P: 1.2826447
• Molar Refractivity: 109.1064 cm^3
• Polarizability: 40.275692 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.18
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4