3-(2-{4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine

• ChemBase ID: 786692
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N1CCCC1)c1cc(OC2CCN(C(Cc3cnccc3)C)CC2)ccc1
• Canonical SMILES: CC(N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c1-19(16-20-6-5-11-25-18-20)26-14-9-22(10-15-26)29-23-8-4-7-21(17-23)24(28)27-12-2-3-13-27/h4-8,11,17-19,22H,2-3,9-10,12-16H2,1H3
• InChIKey: ZJGBQGVBAPLJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine
• IUPAC Traditional name: 3-(2-{4-[3-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine
• Synonyms: 3-(2-{4-[3-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}propyl)pyridine

CALCULATED PROPERTIES

JChem

• Log P: 2.7582076
• Molar Refractivity: 116.0146 cm^3
• Polarizability: 44.62432 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23364563
• LogD (pH = 7.4): 1.502209

供应商提供(Chembridge)

• Log P: 2.43
• LOG S: -3.22
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0