1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 568501
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccc3c(c2)nsn3)C)ccc1OC
• InChI: InChI=1S/C23H30N4O2S/c1-26(12-10-17-7-9-22(28-2)23(14-17)29-3)19-5-4-11-27(16-19)15-18-6-8-20-21(13-18)25-30-24-20/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3
• InChIKey: FXVIYYJFVAAEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7709695
• LogD (pH = 7.4): 2.083183
• Log P: 4.2402725
• 摩尔折射率: 122.6074 cm^3
• 极化性: 48.24513 Å^3
• 极化表面积: 50.72 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: 4.46
• LOG S: -2.31
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6