3-(3-hydroxy-3-methylbutyl)-N-[1-(piperidin-1-ylmethyl)cyclopropyl]benzamide

• ChemBase ID: 615018
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C1(NC(=O)c2cc(CCC(O)(C)C)ccc2)(CC1)CN1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1(CC1)CN1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-20(2,25)10-9-17-7-6-8-18(15-17)19(24)22-21(11-12-21)16-23-13-4-3-5-14-23/h6-8,15,25H,3-5,9-14,16H2,1-2H3,(H,22,24)
• InChIKey: FJTXLIXHVXZULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(piperidin-1-ylmethyl)cyclopropyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(piperidin-1-ylmethyl)cyclopropyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1-piperidinylmethyl)cyclopropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.059523333
• LogD (pH = 7.4): 1.644503
• Log P: 2.9689379
• Molar Refractivity: 102.5239 cm^3
• Polarizability: 39.55397 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: 2.64
• LOG S: -3.97
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7