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

• ChemBase编号: 844580
• 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(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4S/c1-26(14-18-6-9-21-22(13-18)25-28-24-21)15-19-3-2-11-27(16-19)12-10-17-4-7-20(23)8-5-17/h4-9,13,19H,2-3,10-12,14-16H2,1H3
• InChIKey: HPBCDPQIHSHKQG-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-3-yl}methyl)methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75215983
• LogD (pH = 7.4): 1.9436713
• Log P: 4.7430716
• 摩尔折射率: 114.8374 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: -3.45
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7