3-chloro-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 743276
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: C(=O)(c1cc(Cl)cnc1)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H20ClN3O2/c17-14-9-13(10-18-11-14)16(22)20-7-3-12(4-8-20)15(21)19-5-1-2-6-19/h9-12H,1-8H2
• InChIKey: DAQAMJWWPROHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3-chloro-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]pyridine
• Synonyms: 3-chloro-5-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77685016
• LogD (pH = 7.4): 0.7769271
• Log P: 0.7769281
• Molar Refractivity: 85.1162 cm^3
• Polarizability: 32.367146 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.75
• LOG S: -2.19
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2