{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase ID: 328653
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: CCn1c(CN2CCC(CC2)(CO)CCCc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C25H33N3O/c1-2-28-23-13-7-6-12-22(23)26-24(28)19-27-17-15-25(20-29,16-18-27)14-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,29H,2,8,11,14-20H2,1H3
• InChIKey: DIWNCYSIJCMLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• Synonyms: [1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-4-(3-phenylpropyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2993035
• LogD (pH = 7.4): 4.0023527
• Log P: 4.4787226
• Molar Refractivity: 119.3219 cm^3
• Polarizability: 47.67526 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.66
• LOG S: -5.15
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7