N-(2-methoxyethyl)-3-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase ID: 578180
• Molecular Formular: C22H31N3O3S
• Molecular Mass: 417.56484
• Monoisotopic Mass: 417.20861287
• SMILES: n1c(csc1CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)C(C)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H31N3O3S/c1-16(2)20-15-29-21(24-20)14-25-10-7-18(8-11-25)28-19-6-4-5-17(13-19)22(26)23-9-12-27-3/h4-6,13,15-16,18H,7-12,14H2,1-3H3,(H,23,26)
• InChIKey: XHHPQLSYWDWORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• Synonyms: 3-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2400025
• LogD (pH = 7.4): 2.569285
• Log P: 2.7010462
• Molar Refractivity: 115.9318 cm^3
• Polarizability: 44.720642 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.73
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7