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

• ChemBase ID: 701872
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: C(=O)(NC1CN(Cc2sccc2)CCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C22H30N2O2S/c1-22(2,26)12-11-17-7-9-18(10-8-17)21(25)23-19-5-3-13-24(15-19)16-20-6-4-14-27-20/h4,6-10,14,19,26H,3,5,11-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: QAEFMVHYVMOFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4130394
• LogD (pH = 7.4): 3.1709342
• Log P: 3.8321576
• Molar Refractivity: 111.9948 cm^3
• Polarizability: 42.99814 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.6
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7