1-ethyl-2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 495833
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: CCn1c(CN2CCCC(C2)N2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C19H28N4/c1-2-23-18-10-4-3-9-17(18)20-19(23)15-21-11-7-8-16(14-21)22-12-5-6-13-22/h3-4,9-10,16H,2,5-8,11-15H2,1H3
• InChIKey: OVXMEIWGJFLCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-ethyl-2-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.78425646
• LogD (pH = 7.4): 0.39376312
• Log P: 2.7445579
• Molar Refractivity: 95.2548 cm^3
• Polarizability: 38.32266 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.17
• LOG S: -2.17
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4