3-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 529380
• Molecular Formular: C23H28ClN3O2
• Molecular Mass: 413.94032
• Monoisotopic Mass: 413.18700483
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1cccnc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H28ClN3O2/c24-19-6-7-21(23(28)27-11-2-1-3-12-27)22(15-19)29-20-8-13-26(14-9-20)17-18-5-4-10-25-16-18/h4-7,10,15-16,20H,1-3,8-9,11-14,17H2
• InChIKey: YLGQYZRBGOBXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -4.05
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.80788183
• LogD (pH = 7.4): 2.542643
• Log P: 3.1015847
• Molar Refractivity: 116.2466 cm^3
• Polarizability: 44.72813 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4