(2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 660856
• 分子式: C22H27FN4S
• 平均质量: 398.5399832
• 单一同位素质量: 398.1940461
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H27FN4S/c1-26(16-18-6-7-21-22(14-18)25-28-24-21)15-17-8-11-27(12-9-17)13-10-19-4-2-3-5-20(19)23/h2-7,14,17H,8-13,15-16H2,1H3
• InChIKey: AKLAENUTRGWBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7772769
• LogD (pH = 7.4): 1.1514852
• Log P: 4.7015147
• 摩尔折射率: 114.9362 cm^3
• 极化性: 44.699368 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.27
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7