2-({4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 504243
• Molecular Formular: C23H28ClN3O
• Molecular Mass: 397.94092
• Monoisotopic Mass: 397.19209021
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H28ClN3O/c24-20-8-6-18(7-9-20)23(28)19-4-3-13-27(16-19)22-10-14-26(15-11-22)17-21-5-1-2-12-25-21/h1-2,5-9,12,19,22H,3-4,10-11,13-17H2
• InChIKey: JMVGPHMZIBWYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: (4-chlorophenyl)[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.452297
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.002625324
• LogD (pH = 7.4): 1.741899
• Log P: 3.39255
• Molar Refractivity: 114.2225 cm^3
• Polarizability: 44.636658 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -3.19
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5