4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase ID: 718988
• Molecular Formular: C26H40N6O2
• Molecular Mass: 468.6348
• Monoisotopic Mass: 468.32127455
• SMILES: n1(nc(cc1C)C)CCN(C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H40N6O2/c1-21-20-22(2)32(28-21)15-14-29(3)24-8-11-31(12-9-24)25-6-4-23(5-7-25)26(33)27-10-13-30-16-18-34-19-17-30/h4-7,20,24H,8-19H2,1-3H3,(H,27,33)
• InChIKey: QKAHZFBSUDYCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• Synonyms: 4-{4-[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -4.23

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.68993
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.48263
• LogD (pH = 7.4): -0.39836398
• Log P: 1.5430686
• Molar Refractivity: 149.74 cm^3
• Polarizability: 52.2149 Å^3
• Polar Surface Area: 65.87 Å^2