4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide

• ChemBase ID: 857177
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(CC2)NCCCN2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1CCCNC1CCN(CC1)c1ccc(cc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C27H36N4O2/c1-21(22-7-3-2-4-8-22)29-27(33)23-10-12-25(13-11-23)30-19-14-24(15-20-30)28-16-6-18-31-17-5-9-26(31)32/h2-4,7-8,10-13,21,24,28H,5-6,9,14-20H2,1H3,(H,29,33)
• InChIKey: GRGBYFPSFXOQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 4-(4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}piperidin-1-yl)-N-(1-phenylethyl)benzamide
• Synonyms: 4-(4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-1-piperidinyl)-N-(1-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75768876
• LogD (pH = 7.4): -0.2643777
• Log P: 2.472914
• Molar Refractivity: 133.7005 cm^3
• Polarizability: 50.95332 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.96
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 9