2-methyl-6-(2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine

• ChemBase ID: 432485
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(C(Cc3nc(ccc3)C)C)CC2)cc1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C25H33N3O2/c1-19-6-5-7-22(26-19)18-20(2)27-16-12-24(13-17-27)30-23-10-8-21(9-11-23)25(29)28-14-3-4-15-28/h5-11,20,24H,3-4,12-18H2,1-2H3
• InChIKey: RUHLBHXJMKVPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine
• IUPAC Traditional name: 2-methyl-6-(2-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine
• Synonyms: 2-methyl-6-(2-{4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}propyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0051660486
• LogD (pH = 7.4): 1.7682745
• Log P: 2.9194012
• Molar Refractivity: 120.0283 cm^3
• Polarizability: 46.39029 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.11
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6