2-{3-[4-(1H-1,2,3-benzotriazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 835473
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1n(c2c(n1)cccc2)C1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)n1nnc2c1cccc2
• InChI: InChI=1S/C19H26N6O2/c20-18(26)13-23-9-3-4-14(12-23)19(27)24-10-7-15(8-11-24)25-17-6-2-1-5-16(17)21-22-25/h1-2,5-6,14-15H,3-4,7-13H2,(H2,20,26)
• InChIKey: SFEXEJNTBNRNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(1H-1,2,3-benzotriazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[4-(1,2,3-benzotriazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(3-{[4-(1H-1,2,3-benzotriazol-1-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.174011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0140493
• LogD (pH = 7.4): -0.37053183
• Log P: -0.0077673174
• Molar Refractivity: 112.4755 cm^3
• Polarizability: 40.19749 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.31
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4