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

• ChemBase编号: 770471
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.473154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2625148
• LogD (pH = 7.4): 3.0118387
• Log P: 3.62915
• 摩尔折射率: 131.5963 cm^3
• 极化性: 51.488228 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.26
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6