N-(3,4-dimethoxyphenyl)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 539220
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)OC)OC)CCC2)c(nns1)CC
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1snnc1CC
• InChI: InChI=1S/C18H24N4O3S/c1-4-14-17(26-21-20-14)18(23)22-9-5-6-13(11-22)19-12-7-8-15(24-2)16(10-12)25-3/h7-8,10,13,19H,4-6,9,11H2,1-3H3
• InChIKey: PLZOTRPYPNAWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.065595
• LogD (pH = 7.4): 2.2461739
• Log P: 2.2490423
• 摩尔折射率: 102.6507 cm^3
• 极化性: 38.024364 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.9
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6