5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 770471
• Molecular Formular: C25H29N5O3S
• Molecular Mass: 479.59446
• Monoisotopic Mass: 479.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(nsn3)cc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C25H29N5O3S/c1-25(23(31)30(24(32)26-25)14-9-17-3-6-20(33-2)7-4-17)19-10-12-29(13-11-19)16-18-5-8-21-22(15-18)28-34-27-21/h3-8,15,19H,9-14,16H2,1-2H3,(H,26,32)
• InChIKey: MMCHNOUDZZWKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• Synonyms: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.473154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2625148
• LogD (pH = 7.4): 3.0118387
• Log P: 3.62915
• Molar Refractivity: 131.5963 cm^3
• Polarizability: 51.488228 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -5.26
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6