(3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 487537
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H27N3O/c1-13(2)10-14-11-21(9-8-18(14,3)22)12-17-19-15-6-4-5-7-16(15)20-17/h4-7,13-14,22H,8-12H2,1-3H3,(H,19,20)/t14-,18+/m0/s1
• InChIKey: FIHZJRRVYROXDT-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-1-(1H-benzimidazol-2-ylmethyl)-3-isobutyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25727332
• LogD (pH = 7.4): 1.9838451
• Log P: 2.5281835
• Molar Refractivity: 89.3677 cm^3
• Polarizability: 36.356968 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -3.22
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4