N-(2,5-dimethyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

• ChemBase ID: 521837
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: n1(c(c(cc1C)CN1CCC(C(=O)N2CCCC2)CC1)C)NC(=O)C
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1cc(n(c1C)NC(=O)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-12-18(15(2)23(14)20-16(3)24)13-21-10-6-17(7-11-21)19(25)22-8-4-5-9-22/h12,17H,4-11,13H2,1-3H3,(H,20,24)
• InChIKey: CZFMXSNTUBNTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide
• IUPAC Traditional name: N-(2,5-dimethyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyrrol-1-yl)acetamide
• Synonyms: N-(2,5-dimethyl-3-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6813633
• LogD (pH = 7.4): -0.9448368
• Log P: 0.2543943
• Molar Refractivity: 101.474 cm^3
• Polarizability: 37.980583 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.5
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4