N-(3-cyano-4-methoxyphenyl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 521823
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc(C#N)c(cc2)OC)CC1)O
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H23N5O3/c1-23-10-7-21-18(23)17(25)13-5-8-24(9-6-13)19(26)22-15-3-4-16(27-2)14(11-15)12-20/h3-4,7,10-11,13,17,25H,5-6,8-9H2,1-2H3,(H,22,26)
• InChIKey: HUEIEFXFCJBHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.161591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.55375904
• LogD (pH = 7.4): 0.9086202
• Log P: 0.91664994
• Molar Refractivity: 101.6546 cm^3
• Polarizability: 37.99604 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.95