N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 495739
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H26N6O2/c25-18(19-14-4-5-16-17(13-14)21-22-20-16)24-7-2-1-3-15(24)6-8-23-9-11-26-12-10-23/h4-5,13,15H,1-3,6-12H2,(H,19,25)(H,20,21,22)
• InChIKey: PVSKWECEQVPBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.619149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1684626
• LogD (pH = 7.4): 1.2260745
• Log P: 1.2798374
• Molar Refractivity: 101.1624 cm^3
• Polarizability: 38.96218 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.44
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 4