3-(1H-1,3-benzodiazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 716397
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C1(N(C(=O)CCn2cnc3c2cccc3)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H25N5O2/c25-18(7-11-23-14-21-15-5-1-2-6-16(15)23)24-12-8-20-13-17(24)19(26)22-9-3-4-10-22/h1-2,5-6,14,17,20H,3-4,7-13H2
• InChIKey: DJSOZHVZPRTLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.85136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8378096
• LogD (pH = 7.4): -0.13407
• Log P: 0.03880385
• Molar Refractivity: 98.0067 cm^3
• Polarizability: 39.22634 Å^3
• Polar Surface Area: 70.47 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: 0.92
• LOG S: -2.58
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4