N-(5-chloro-2-methylphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 370513
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc(ccc2C)Cl)CC1)O
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C18H23ClN4O2/c1-12-3-4-14(19)11-15(12)21-18(25)23-8-5-13(6-9-23)16(24)17-20-7-10-22(17)2/h3-4,7,10-11,13,16,24H,5-6,8-9H2,1-2H3,(H,21,25)
• InChIKey: HJPKCRBHQQQBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methylphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methylphenyl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-(5-chloro-2-methylphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.984924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9728001
• LogD (pH = 7.4): 2.327661
• Log P: 2.335691
• Molar Refractivity: 99.3158 cm^3
• Polarizability: 37.26934 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.7
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3