2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 469922
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1nccs1)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)NCc1nccs1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H29N3O4S/c1-18-3-2-9-29(14-18)15-21-11-19(20-5-7-23-24(12-20)33-17-32-23)4-6-22(21)31-16-25(30)28-13-26-27-8-10-34-26/h4-8,10-12,18H,2-3,9,13-17H2,1H3,(H,28,30)
• InChIKey: SIFPOBOIYSBXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.512292
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.41865107
• LogD (pH = 7.4): 2.0348332
• Log P: 3.5939183
• Molar Refractivity: 130.5321 cm^3
• Polarizability: 52.19134 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.05
• LOG S: -4.4
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 8