3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 618786
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H32N4O2/c1-27-13-8-21(9-14-27)28-15-10-22(11-16-28)30-23-7-4-5-19(17-23)24(29)26-18-20-6-2-3-12-25-20/h2-7,12,17,21-22H,8-11,13-16,18H2,1H3,(H,26,29)
• InChIKey: LTVYFZJXOFUTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.465883
• LogD (pH = 7.4): -0.8861986
• Log P: 1.5317757
• Molar Refractivity: 119.332 cm^3
• Polarizability: 46.22594 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.75
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6