1-[3-(furan-2-yl)phenyl]-3-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methylurea

• ChemBase ID: 663111
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C(=O)(N(CC1CCN(CC1)CCOC)C)Nc1cc(c2occc2)ccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Nc1cccc(c1)c1ccco1)C
• InChI: InChI=1S/C21H29N3O3/c1-23(16-17-8-10-24(11-9-17)12-14-26-2)21(25)22-19-6-3-5-18(15-19)20-7-4-13-27-20/h3-7,13,15,17H,8-12,14,16H2,1-2H3,(H,22,25)
• InChIKey: UVEAJGKKIQFWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)phenyl]-3-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methylurea
• IUPAC Traditional name: 1-[3-(furan-2-yl)phenyl]-3-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methylurea
• Synonyms: N'-[3-(2-furyl)phenyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63309747
• LogD (pH = 7.4): 1.0316205
• Log P: 2.4726663
• Molar Refractivity: 108.2308 cm^3
• Polarizability: 42.224983 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.18
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 7