3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 607306
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1nc2c(n1CCC(=O)N1CC(OCc3cnccc3)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c26-20(9-12-25-19-8-2-1-7-18(19)22-23-25)24-11-4-6-17(14-24)27-15-16-5-3-10-21-13-16/h1-3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2
• InChIKey: QEHMPZIVZGFRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.645601
• LogD (pH = 7.4): 1.7049282
• Log P: 1.7057536
• Molar Refractivity: 112.3841 cm^3
• Polarizability: 40.204075 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -2.05
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6