2-{4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 558108
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)C2CCN(CC(=O)N)CC2)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-23-16-6-3-2-5-15(16)22-19(23)17-7-4-10-25(17)20(27)14-8-11-24(12-9-14)13-18(21)26/h2-3,5-6,14,17H,4,7-13H2,1H3,(H2,21,26)
• InChIKey: HQOCQDCPFCKNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{4-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(4-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3105743
• LogD (pH = 7.4): 0.27472526
• Log P: 0.5000579
• Molar Refractivity: 102.9255 cm^3
• Polarizability: 40.98596 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.57
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4