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

• ChemBase ID: 380036
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C(=O)(NC1CCN(CC1)CCO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCCN1CCC(CC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,24)9-6-15-4-3-5-16(14-15)18(23)20-17-7-10-21(11-8-17)12-13-22/h3-5,14,17,22,24H,6-13H2,1-2H3,(H,20,23)
• InChIKey: LSPLOEVWHUAEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.858236
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7400801
• LogD (pH = 7.4): 0.025446476
• Log P: 1.0472981
• Molar Refractivity: 97.0054 cm^3
• Polarizability: 37.216908 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.07
• LOG S: -2.55
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7