2-{2-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 346808
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C21H26N4O3/c1-28-18-12-16-4-2-3-15(16)11-17(18)21(27)24-8-5-14(6-9-24)20-23-7-10-25(20)13-19(22)26/h7,10-12,14H,2-6,8-9,13H2,1H3,(H2,22,26)
• InChIKey: JOLVRJVFEYQPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.562773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64667183
• LogD (pH = 7.4): 1.2641464
• Log P: 1.2902662
• Molar Refractivity: 106.2694 cm^3
• Polarizability: 40.11962 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -2.55
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5