5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-cyclopentyl-1-benzofuran-2-carboxamide

• ChemBase编号: 718434
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc4c(nsn4)cc3)CC1)O)cc2)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc2c(c1)nsn2)NC1CCCC1
• InChI: InChI=1S/C26H28N4O3S/c31-25(27-20-3-1-2-4-20)24-15-18-14-19(6-8-23(18)33-24)26(32)9-11-30(12-10-26)16-17-5-7-21-22(13-17)29-34-28-21/h5-8,13-15,20,32H,1-4,9-12,16H2,(H,27,31)
• InChIKey: HDNQKYDWVRCVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-cyclopentyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]-N-cyclopentyl-1-benzofuran-2-carboxamide
• 别名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-4-piperidinyl]-N-cyclopentyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.834039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2994205
• LogD (pH = 7.4): 3.019307
• Log P: 3.5327158
• 摩尔折射率: 132.4165 cm^3
• 极化性: 52.53962 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.52
• LOG S: -6.26
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5