4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 420520
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc3ncn(c3cc2)C)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C19H24N6O2/c1-23-10-7-20-18(23)17(26)13-5-8-25(9-6-13)19(27)22-14-3-4-16-15(11-14)21-12-24(16)2/h3-4,7,10-13,17,26H,5-6,8-9H2,1-2H3,(H,22,27)
• InChIKey: VGEBPDUYMGMQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[hydroxy(1-methylimidazol-2-yl)methyl]-N-(1-methyl-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]-N-(1-methyl-1H-benzimidazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.749438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0750602
• LogD (pH = 7.4): 0.7142632
• Log P: 0.72815925
• Molar Refractivity: 103.277 cm^3
• Polarizability: 39.686142 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -3.12
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 3