1-(1-methylpiperidin-4-yl)-3-phenyl-1-(2-phenylethyl)urea

• ChemBase ID: 454579
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)Nc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Nc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-23-15-13-20(14-16-23)24(17-12-18-8-4-2-5-9-18)21(25)22-19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,22,25)
• InChIKey: KQLCYZPYJONTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)-3-phenyl-1-(2-phenylethyl)urea
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)-3-phenyl-1-(2-phenylethyl)urea
• Synonyms: N-(1-methyl-4-piperidinyl)-N'-phenyl-N-(2-phenylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5437444
• LogD (pH = 7.4): 2.3047273
• Log P: 3.3647032
• Molar Refractivity: 104.2098 cm^3
• Polarizability: 39.65175 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.77
• LOG S: -4.88
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5