1-(2-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 412122
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(CCN3C(=O)CCC3)CC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H26N4O3/c25-13-18-21-16-4-3-15(12-17(16)22-18)20(27)24-10-6-14(7-11-24)5-9-23-8-1-2-19(23)26/h3-4,12,14,25H,1-2,5-11,13H2,(H,21,22)
• InChIKey: PLDBBQGGOIEDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-[2-(1-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-4-piperidinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15970963
• LogD (pH = 7.4): 0.17089142
• Log P: 0.17123222
• Molar Refractivity: 102.0968 cm^3
• Polarizability: 39.949154 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.77
• LOG S: -2.55
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5