{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 738688
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)CNC(=O)N)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23N3O4/c1-17(8-12-3-4-13-14(7-12)24-11-23-13)5-2-6-20(10-17)15(21)9-19-16(18)22/h3-4,7H,2,5-6,8-11H2,1H3,(H3,18,19,22)
• InChIKey: WSJSEEHYKVWQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.73237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77318096
• LogD (pH = 7.4): 0.7731809
• Log P: 0.77318096
• Molar Refractivity: 87.2141 cm^3
• Polarizability: 34.079983 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -3.59
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4