N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 485260
• 分子式: C26H30N6OS
• 平均质量: 474.621
• 单一同位素质量: 474.22018061
• SMILES: C(=O)(N(C(C1CCN(Cc2cc3c(nsn3)cc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1)C(=O)Cn1cccn1
• InChI: InChI=1S/C26H30N6OS/c1-30(26(33)19-32-13-5-12-27-32)25(17-20-6-3-2-4-7-20)22-10-14-31(15-11-22)18-21-8-9-23-24(16-21)29-34-28-23/h2-9,12-13,16,22,25H,10-11,14-15,17-19H2,1H3
• InChIKey: IKGRWMCRFMIFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.553658
• LogD (pH = 7.4): 3.307828
• Log P: 3.947909
• 摩尔折射率: 147.0635 cm^3
• 极化性: 53.051495 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.68
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8