dimethyl(3-{2-[1-(morpholine-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 376440
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C2OCCNC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C1CNCCO1)C
• InChI: InChI=1S/C18H31N5O2/c1-21(2)8-3-9-22-12-6-20-17(22)15-4-10-23(11-5-15)18(24)16-14-19-7-13-25-16/h6,12,15-16,19H,3-5,7-11,13-14H2,1-2H3
• InChIKey: TVWMAWADHCXSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[1-(morpholine-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[1-(morpholine-2-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-{2-[1-(2-morpholinylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.992138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.7947664
• LogD (pH = 7.4): -3.2729824
• Log P: -0.5044526
• Molar Refractivity: 98.1863 cm^3
• Polarizability: 38.187176 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -2.34
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6