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

• ChemBase ID: 499645
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)C2OCCNC2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)C1CNCCO1)C
• InChI: InChI=1S/C17H29N5O2/c1-20(2)10-11-21-9-5-19-16(21)14-3-7-22(8-4-14)17(23)15-13-18-6-12-24-15/h5,9,14-15,18H,3-4,6-8,10-13H2,1-2H3
• InChIKey: XERRTJUEOGKHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.992138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.2538815
• LogD (pH = 7.4): -2.5925546
• Log P: -0.56441236
• Molar Refractivity: 93.3209 cm^3
• Polarizability: 36.3487 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.06
• LOG S: -2.05
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5