dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 751213
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)13-14-24-12-9-21-19(24)15-7-10-25(11-8-15)20(26)18-16-5-3-4-6-17(16)27-22-18/h9,12,15H,3-8,10-11,13-14H2,1-2H3
• InChIKey: MQAOLXQQEKJNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7415365
• LogD (pH = 7.4): 0.22339767
• Log P: 1.7545993
• Molar Refractivity: 105.621 cm^3
• Polarizability: 39.355854 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.28
• LOG S: -3.46
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5