4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzamide

• ChemBase ID: 438866
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(C(=O)N)cc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C23H34N4O2/c24-22(28)19-7-5-18(6-8-19)16-25-14-9-21(10-15-25)27-13-3-4-20(17-27)23(29)26-11-1-2-12-26/h5-8,20-21H,1-4,9-17H2,(H2,24,28)
• InChIKey: YBZFERUQWWPFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzamide
• IUPAC Traditional name: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzamide
• Synonyms: 4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7773714
• LogD (pH = 7.4): -1.6762906
• Log P: 1.0673141
• Molar Refractivity: 116.5147 cm^3
• Polarizability: 44.6958 Å^3
• Polar Surface Area: 69.88 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: 1.36
• LOG S: -3.27
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 5