3-(3-hydroxy-3-methylbutyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

• ChemBase ID: 333783
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(NC1CCN(Cc2ncccc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-23(2,28)12-9-18-6-5-7-19(16-18)22(27)25-20-10-14-26(15-11-20)17-21-8-3-4-13-24-21/h3-8,13,16,20,28H,9-12,14-15,17H2,1-2H3,(H,25,27)
• InChIKey: BZKHCSRHBSXHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-(2-pyridinylmethyl)-4-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6489367
• LogD (pH = 7.4): 2.1229591
• Log P: 2.3256726
• Molar Refractivity: 112.6466 cm^3
• Polarizability: 43.45294 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -1.77
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7