dimethyl[2-(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase ID: 549140
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)[C@@H]2OCCC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)[C@H]1CCCO1)C
• InChI: InChI=1S/C17H28N4O2/c1-19(2)11-12-20-10-7-18-16(20)14-5-8-21(9-6-14)17(22)15-4-3-13-23-15/h7,10,14-15H,3-6,8-9,11-13H2,1-2H3/t15-/m1/s1
• InChIKey: CSKGLOLOKNPOHB-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC Traditional name: dimethyl[2-(2-{1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl}imidazol-1-yl)ethyl]amine
• Synonyms: N,N-dimethyl-2-(2-{1-[(2R)-tetrahydro-2-furanylcarbonyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.953098
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1188223
• LogD (pH = 7.4): -1.1538881
• Log P: 0.3773135
• Molar Refractivity: 90.1065 cm^3
• Polarizability: 34.81998 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.3
• LOG S: -2.59
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5