4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 653088
• Molecular Formular: C26H37N5O2
• Molecular Mass: 451.60428
• Monoisotopic Mass: 451.29472545
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)NCc1cccnc1
• InChI: InChI=1S/C26H37N5O2/c1-26(2,31-14-16-33-17-15-31)20-29-23-9-12-30(13-10-23)24-7-5-22(6-8-24)25(32)28-19-21-4-3-11-27-18-21/h3-8,11,18,23,29H,9-10,12-17,19-20H2,1-2H3,(H,28,32)
• InChIKey: CKTUHBMOVDAACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-{[2-methyl-2-(morpholin-4-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(4-{[2-methyl-2-(4-morpholinyl)propyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607462
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6198268
• LogD (pH = 7.4): -0.94729525
• Log P: 1.8034607
• Molar Refractivity: 133.2244 cm^3
• Polarizability: 51.062416 Å^3
• Polar Surface Area: 69.73 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: 2.23
• LOG S: -3.69
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 8