5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazole

• ChemBase ID: 516567
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)N2CCC(C(N3CCCC3)C)CC2)cc2c(non2)cc1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C18H24N4O2/c1-13(21-8-2-3-9-21)14-6-10-22(11-7-14)18(23)15-4-5-16-17(12-15)20-24-19-16/h4-5,12-14H,2-3,6-11H2,1H3
• InChIKey: MPRTWXYLYNABCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{4-[1-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazole
• Synonyms: 5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5566633
• LogD (pH = 7.4): -1.0211335
• Log P: 1.9310403
• Molar Refractivity: 93.2355 cm^3
• Polarizability: 36.131332 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -2.93
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3