3-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 471868
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12c(non1)ccc(c2)CNC(=O)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C20H23N5O2/c26-20(21-13-15-8-9-18-19(12-15)24-27-23-18)22-17-7-3-2-6-16(17)14-25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H2,21,22,26)
• InChIKey: OUXRQKFEDIHBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.083678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16936786
• LogD (pH = 7.4): 1.9335719
• Log P: 2.9673455
• Molar Refractivity: 105.8685 cm^3
• Polarizability: 40.4187 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.89
• LOG S: -4.33
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 5