3-chloro-N-[4-(4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 413791
• Molecular Formular: C25H33ClN4O
• Molecular Mass: 441.00872
• Monoisotopic Mass: 440.23428938
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC3N(CCC3)CC)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CCCC1CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C25H33ClN4O/c1-2-29-14-4-7-24(29)18-27-21-12-15-30(16-13-21)23-10-8-22(9-11-23)28-25(31)19-5-3-6-20(26)17-19/h3,5-6,8-11,17,21,24,27H,2,4,7,12-16,18H2,1H3,(H,28,31)
• InChIKey: QNWYQHPLYUJFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 3-chloro-N-[4-(4-{[(1-ethylpyrrolidin-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 3-chloro-N-[4-(4-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50851536
• LogD (pH = 7.4): 1.4293276
• Log P: 4.2619944
• Molar Refractivity: 130.9602 cm^3
• Polarizability: 49.636066 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.73
• LOG S: -4.95
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6