3-chloro-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase ID: 525113
• Molecular Formular: C19H20ClN5
• Molecular Mass: 353.8486
• Monoisotopic Mass: 353.14072335
• SMILES: n1(c(ncc1)C1CCN(c2ncccc2Cl)CC1)Cc1ncccc1
• Canonical SMILES: Clc1cccnc1N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H20ClN5/c20-17-5-3-9-22-19(17)24-11-6-15(7-12-24)18-23-10-13-25(18)14-16-4-1-2-8-21-16/h1-5,8-10,13,15H,6-7,11-12,14H2
• InChIKey: IERXTOPTDAOUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 3-chloro-2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• Synonyms: 3-chloro-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.040062
• LogD (pH = 7.4): 3.0205967
• Log P: 3.148365
• Molar Refractivity: 99.4699 cm^3
• Polarizability: 37.721474 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -2.59
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4