2-(2-{1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 345385
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CN2CCC(c3n(CC(=O)N)ccn3)CC2)c2c(CC1)cccc2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c21-18(26)13-24-12-8-22-20(24)16-5-9-23(10-6-16)14-19(27)25-11-7-15-3-1-2-4-17(15)25/h1-4,8,12,16H,5-7,9-11,13-14H2,(H2,21,26)
• InChIKey: MKFNRNQFYNPPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.918266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.567897
• LogD (pH = 7.4): -0.22981142
• Log P: 0.17542289
• Molar Refractivity: 102.7707 cm^3
• Polarizability: 39.392544 Å^3
• Polar Surface Area: 84.46 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: 0.84
• LOG S: -2.6
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5