1-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 526557
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C22H32N6O2/c1-16(2)23-22(30)17-7-11-26(12-8-17)18-9-13-27(14-10-18)21(29)15-28-24-19-5-3-4-6-20(19)25-28/h3-6,16-18H,7-15H2,1-2H3,(H,23,30)
• InChIKey: DIUIWTHCDHRWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• Synonyms: 1'-(2H-1,2,3-benzotriazol-2-ylacetyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.9576627
• Log P: 0.8950092
• Molar Refractivity: 127.0157 cm^3
• Polarizability: 45.715694 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.036263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4144783

供应商提供(Chembridge)

• Log P: 0.22
• LOG S: -3.01
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1