N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 399175
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccccc1N1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C24H32N4O/c1-2-26(18-20-11-13-25-14-12-20)21-8-7-17-28(19-21)24(29)22-9-3-4-10-23(22)27-15-5-6-16-27/h3-4,9-14,21H,2,5-8,15-19H2,1H3
• InChIKey: QIXNTWKSCAPWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-ethyl-N-(pyridin-4-ylmethyl)-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-amine
• Synonyms: N-ethyl-N-(4-pyridinylmethyl)-1-[2-(1-pyrrolidinyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24505773
• LogD (pH = 7.4): 1.9952489
• Log P: 3.1328974
• Molar Refractivity: 119.334 cm^3
• Polarizability: 45.16943 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.7
• LOG S: -4.54
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5