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

• ChemBase ID: 752390
• Molecular Formular: C29H41N5O2
• Molecular Mass: 491.66814
• Monoisotopic Mass: 491.32602558
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC2(N3CCOCC3)CCCCC2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1)NCc1cccnc1
• InChI: InChI=1S/C29H41N5O2/c35-28(31-22-24-5-4-14-30-21-24)25-6-8-27(9-7-25)33-15-10-26(11-16-33)32-23-29(12-2-1-3-13-29)34-17-19-36-20-18-34/h4-9,14,21,26,32H,1-3,10-13,15-20,22-23H2,(H,31,35)
• InChIKey: QHTYRLJBYUULRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607463
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8820439
• LogD (pH = 7.4): 0.025653483
• Log P: 2.8293483
• Molar Refractivity: 145.0712 cm^3
• Polarizability: 55.860374 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: 3.45
• LOG S: -4.62
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 8