{3-[2-(1-{5-[(dimethylamino)methyl]pyridin-2-yl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase ID: 585604
• Molecular Formular: C21H34N6
• Molecular Mass: 370.53486
• Monoisotopic Mass: 370.28449512
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2ncc(CN(C)C)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ccc(cn1)CN(C)C)C
• InChI: InChI=1S/C21H34N6/c1-24(2)11-5-12-27-15-10-22-21(27)19-8-13-26(14-9-19)20-7-6-18(16-23-20)17-25(3)4/h6-7,10,15-16,19H,5,8-9,11-14,17H2,1-4H3
• InChIKey: RCJJHXJZYMKLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(1-{5-[(dimethylamino)methyl]pyridin-2-yl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC Traditional name: {3-[2-(1-{5-[(dimethylamino)methyl]pyridin-2-yl}piperidin-4-yl)imidazol-1-yl]propyl}dimethylamine
• Synonyms: 3-[2-(1-{5-[(dimethylamino)methyl]-2-pyridinyl}-4-piperidinyl)-1H-imidazol-1-yl]-N,N-dimethyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.2571754
• LogD (pH = 7.4): -1.4946784
• Log P: 1.9760487
• Molar Refractivity: 114.1588 cm^3
• Polarizability: 43.089413 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -1.85
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 8