1-benzyl-3-(1-cycloheptylpiperidin-3-yl)urea

• ChemBase ID: 538163
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(CC(NC(=O)NCc2ccccc2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)NCc1ccccc1
• InChI: InChI=1S/C20H31N3O/c24-20(21-15-17-9-4-3-5-10-17)22-18-11-8-14-23(16-18)19-12-6-1-2-7-13-19/h3-5,9-10,18-19H,1-2,6-8,11-16H2,(H2,21,22,24)
• InChIKey: QFHSPQXMPLNJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(1-cycloheptylpiperidin-3-yl)urea
• IUPAC Traditional name: 1-benzyl-3-(1-cycloheptylpiperidin-3-yl)urea
• Synonyms: N-benzyl-N'-(1-cycloheptyl-3-piperidinyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.323975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.14822625
• LogD (pH = 7.4): 1.4250382
• Log P: 3.5360396
• Molar Refractivity: 98.3941 cm^3
• Polarizability: 38.53138 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.61
• LOG S: -4.23
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4