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

• ChemBase编号: 439502
• 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(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4S/c1-26(16-19-4-7-21-22(14-19)25-28-24-21)15-18-9-12-27(13-10-18)11-8-17-2-5-20(23)6-3-17/h2-7,14,18H,8-13,15-16H2,1H3
• InChIKey: HXJGQLFSGXYPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(4-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): -1.7566762
• LogD (pH = 7.4): 1.1082953
• Log P: 4.7015147
• 摩尔折射率: 114.9362 cm^3
• 极化性: 44.697594 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: -3.4
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7