N-[3-({[1-(2-phenylethyl)piperidin-4-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase ID: 577154
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNC1CCN(CC1)CCc1ccccc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNC2CCN(CC2)CCc2ccccc2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H36N4O2/c1-21(32)29-26-18-23(17-24(19-26)27(33)31-12-5-6-13-31)20-28-25-10-15-30(16-11-25)14-9-22-7-3-2-4-8-22/h2-4,7-8,17-19,25,28H,5-6,9-16,20H2,1H3,(H,29,32)
• InChIKey: XIDVSRMHCCCWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[1-(2-phenylethyl)piperidin-4-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-({[1-(2-phenylethyl)piperidin-4-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• Synonyms: N-[3-({[1-(2-phenylethyl)-4-piperidinyl]amino}methyl)-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3190145
• LogD (pH = 7.4): 0.18706843
• Log P: 2.5130353
• Molar Refractivity: 135.4005 cm^3
• Polarizability: 51.25331 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -4.86
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8