N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase ID: 846079
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(non1)ccc(c2)CNC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)NCc1ccc2c(c1)non2)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O/c1-2-8-19-15(4-1)12-23-9-3-5-16(13-23)20-11-14-6-7-17-18(10-14)22-24-21-17/h1-2,4,6-8,10,16,20H,3,5,9,11-13H2
• InChIKey: ZLHHZVQGLUIFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(pyridin-2-ylmethyl)piperidin-3-amine
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3119271
• LogD (pH = 7.4): 0.01760901
• Log P: 1.9540989
• Molar Refractivity: 92.5466 cm^3
• Polarizability: 36.886395 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.32
• LOG S: -1.7
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5