5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 445689
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(c3n(ccn3)CCOC)CC1)c2
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-26-11-10-23-9-6-19-17(23)13-4-7-24(8-5-13)18(25)14-2-3-15-16(12-14)21-22-20-15/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: DFSVFRWMKBQHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• Synonyms: 5-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.212426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37702605
• LogD (pH = 7.4): 0.95951426
• Log P: 0.9548059
• Molar Refractivity: 98.0618 cm^3
• Polarizability: 37.634697 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.22
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5