N-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase ID: 519053
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(CC2)Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H36N4O2/c1-19(29)25-22-6-4-20(5-7-22)18-26-14-10-23(11-15-26)27-16-8-21(9-17-27)24(30)28-12-2-3-13-28/h4-7,21,23H,2-3,8-18H2,1H3,(H,25,29)
• InChIKey: WENLYDLZHFDKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)phenyl]acetamide
• Synonyms: N-(4-{[4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5802248
• LogD (pH = 7.4): -1.2274107
• Log P: 1.2984767
• Molar Refractivity: 122.4533 cm^3
• Polarizability: 46.745197 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.82
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5