3-chloro-5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 500097
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc(Cl)cnc2)CCC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20ClN5O/c21-18-10-17(11-23-12-18)20(27)26-8-1-2-16(14-26)19-24-7-9-25(19)13-15-3-5-22-6-4-15/h3-7,9-12,16H,1-2,8,13-14H2
• InChIKey: MQYUYMBKTVVMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-chloro-5-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 3-chloro-5-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.902557
• LogD (pH = 7.4): 1.7866099
• Log P: 1.8182915
• Molar Refractivity: 103.9678 cm^3
• Polarizability: 39.50595 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -1.36
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4