[2-(2-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine

• ChemBase ID: 360505
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(C2CN(C(=O)c3nc(COC)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)12-13-24-11-9-21-19(24)16-6-5-10-25(14-16)20(26)18-8-4-7-17(22-18)15-27-3/h4,7-9,11,16H,5-6,10,12-15H2,1-3H3
• InChIKey: DCTOLYWAEGBOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-(2-{1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidin-3-yl}imidazol-1-yl)ethyl]dimethylamine
• Synonyms: 2-[2-(1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: -0.36
• LOG S: -2.91
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.4155927
• LogD (pH = 7.4): -0.46011934
• Log P: 1.0691897
• Molar Refractivity: 105.3993 cm^3
• Polarizability: 40.342117 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0