N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-amine

• ChemBase编号: 649199
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)nnsc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2csnn2)C)ccc1OC
• InChI: InChI=1S/C19H26N4O3S/c1-22(10-8-14-6-7-17(25-2)18(11-14)26-3)15-5-4-9-23(12-15)19(24)16-13-27-21-20-16/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3
• InChIKey: FRTMRXJXPFUAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7199919
• LogD (pH = 7.4): 0.9170096
• Log P: 2.4278271
• 摩尔折射率: 106.3801 cm^3
• 极化性: 40.231167 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -1.9
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5