3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 431202
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C21H26N4O2S/c1-15-4-7-18(27-15)12-22-21(26)9-6-16-3-2-10-25(13-16)14-17-5-8-19-20(11-17)24-28-23-19/h4-5,7-8,11,16H,2-3,6,9-10,12-14H2,1H3,(H,22,26)
• InChIKey: SLUWKXSUHYSNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.024314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71247923
• LogD (pH = 7.4): 2.4826484
• Log P: 3.2435207
• 摩尔折射率: 111.4362 cm^3
• 极化性: 43.43055 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.12
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7