2-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 346546
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)C2CCN(Cc3occc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H26N4O2/c27-22(16-9-12-25(13-10-16)15-17-5-4-14-28-17)26-11-3-8-20(26)21-23-18-6-1-2-7-19(18)24-21/h1-2,4-7,14,16,20H,3,8-13,15H2,(H,23,24)
• InChIKey: RCFMPUXOQOHDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.390958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38626683
• LogD (pH = 7.4): 1.4930646
• Log P: 2.390061
• Molar Refractivity: 107.1255 cm^3
• Polarizability: 42.63513 Å^3
• Polar Surface Area: 65.37 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: 2.22
• LOG S: -3.85
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4