3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide

• ChemBase ID: 463142
• Molecular Formular: C24H39N3O3
• Molecular Mass: 417.58476
• Monoisotopic Mass: 417.29914212
• SMILES: C(=O)(c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C24H39N3O3/c1-24(2,3)18-27-13-9-21(10-14-27)30-22-8-4-6-19(16-22)23(29)25-11-15-26-12-5-7-20(28)17-26/h4,6,8,16,20-21,28H,5,7,9-15,17-18H2,1-3H3,(H,25,29)
• InChIKey: KYIPGPIEFVMTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide
• Synonyms: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(3-hydroxy-1-piperidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.220791
• LogD (pH = 7.4): -0.027648393
• Log P: 2.3331082
• Molar Refractivity: 121.6123 cm^3
• Polarizability: 47.35729 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.38
• LOG S: -3.42
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 8