3-chloro-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]pyridine

• ChemBase ID: 342168
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: N1(c2ncccc2Cl)CC(Cn2cncc2)CCC1
• Canonical SMILES: Clc1cccnc1N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C14H17ClN4/c15-13-4-1-5-17-14(13)19-7-2-3-12(10-19)9-18-8-6-16-11-18/h1,4-6,8,11-12H,2-3,7,9-10H2
• InChIKey: UNODLHZAHJGVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]pyridine
• IUPAC Traditional name: 3-chloro-2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]pyridine
• Synonyms: 3-chloro-2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8818098
• LogD (pH = 7.4): 2.4101014
• Log P: 2.4793653
• Molar Refractivity: 77.5397 cm^3
• Polarizability: 29.109232 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.45
• LOG S: -3.31
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3