N'1-[1-(2-phenylethyl)piperidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 507871
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C1(C(=O)NC2CN(CCc3ccccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O2/c19-16(22)18(9-10-18)17(23)20-15-7-4-11-21(13-15)12-8-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,19,22)(H,20,23)
• InChIKey: NULQFJJRSJPQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[1-(2-phenylethyl)piperidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[1-(2-phenylethyl)piperidin-3-yl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[1-(2-phenylethyl)-3-piperidinyl]-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3511536
• LogD (pH = 7.4): 0.41707915
• Log P: 1.4112916
• Molar Refractivity: 89.4001 cm^3
• Polarizability: 34.835533 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -1.76
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6