2-{1-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propyl]piperidin-3-yl}propan-2-ol

• ChemBase ID: 707192
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: n1c(n(c2c1cccc2)CCCN1CC(C(O)(C)C)CCC1)CC
• Canonical SMILES: CCc1nc2c(n1CCCN1CCCC(C1)C(O)(C)C)cccc2
• InChI: InChI=1S/C20H31N3O/c1-4-19-21-17-10-5-6-11-18(17)23(19)14-8-13-22-12-7-9-16(15-22)20(2,3)24/h5-6,10-11,16,24H,4,7-9,12-15H2,1-3H3
• InChIKey: VGEDPEOAXGIRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propyl]piperidin-3-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[3-(2-ethyl-1,3-benzodiazol-1-yl)propyl]piperidin-3-yl}propan-2-ol
• Synonyms: 2-{1-[3-(2-ethyl-1H-benzimidazol-1-yl)propyl]-3-piperidinyl}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0214673
• LogD (pH = 7.4): 0.3361309
• Log P: 2.9027536
• Molar Refractivity: 99.3178 cm^3
• Polarizability: 39.885166 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -4.35
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5